We perform a large scale benchmark of machine learning methods for the prediction thermodynamic stability solids. start by constructing data set that comprises density functional theory calculations around 250000 cubic perovskite systems. This includes all possible and antiperovskite crystals can be generated with elements from hydrogen to bismuth, excluding rare gases lanthanides. Incidentally, these already reveal number systems (around 500) are thermodynamically stable but not present in...

Hydrogen-rich superconductors are promising candidates to achieve room-temperature superconductivity. However, the extreme pressures needed stabilize these structures significantly limit their practical applications. An effective strategy reduce external pressure is add a light element M that binds with H form ${\mathrm{MH}}_{x}$ units, acting as chemical precompressor. We exemplify this idea by performing ab initio calculations of Ac--Be--H phase diagram, proving metallization Ac--H...

While exploring potential superconductors in the C-S-H ternary system using first-principles crystal structure prediction methods, we uncovered a class of hydride perovskites based on intercalation methane into an ${\mathrm{H}}_{3}\mathrm{S}$ framework. These intriguing ${\mathrm{H}}_{3}\mathrm{S}\text{\ensuremath{-}}{\mathrm{CH}}_{4}$ structures emerge as metastable at $\ensuremath{\sim}100$ GPa. Electron-phonon coupling calculations indicate that phases with ${\mathrm{CSH}}_{7}$...

Hydrogen-rich materials have attracted great interest since the recent discovery of superconductivity at 203 K in highly compressed hydrogen sulfide. To probe role covalent bonding determining ${T}_{\mathrm{c}}$ hydrogen-related superconductors, we systematically studied crystal structure and ${\mathrm{H}}_{6}\mathrm{SSe}$, a hypothetical compound derived from ${\mathrm{H}}_{3}\mathrm{S}$ with half its S atoms replaced by group neighbor Se. First-principles searches identify three...

Abstract Delafossite crystals are fascinating ternary oxides that have demonstrated transparent conductivity and ambipolar doping. Here we use a high-throughput approach based on density functional theory to find delafossite related layered phases of composition ABX 2 , where A B elements the periodic table, X is chalcogen (O, S, Se, Te). From 15 624 compounds studied in trigonal prototype structure, 285 within 50 meV/atom from convex hull stability. These further investigated using global...

Abstract Uranus and Neptune are generally assumed to have helium only in their gaseous atmospheres. Here, we report the possibility of being fixed upper mantles these planets form NH 3 –He compounds. Structure predictions reveal two energetically stable compounds with stoichiometries (NH ) 2 He at high pressures. At low temperatures, is ionic molecules partially dissociating into − 4 + ions. Simulations show that transforms intermediate phase 100 GPa 1000 K H atoms slightly vibrate around N...

Searching for experimentally feasible intrinsic quantum anomalous Hall (QAH) insulators is of great significance dissipationless electronics applications. Here we predict, based on density functional theory (DFT), that four monolayer transition metal tri-bromides (VBr3, FeBr3, NiBr3, and PdBr3) are endowed with half-metallicity possess insulating phases. DFT+U calculations reveal the VBr3, PdBr3 monolayers undergo nontrivial to Mott insulator transitions increasing on-site Hubbard Coulomb...

The search for electrides has recently attracted great interest owing to their unique physical properties, such as superconductivity. ${\mathrm{Li}}_{5}\mathrm{C}$ been proposed a candidate electride with high superconducting critical temperature ${T}_{\text{c}}$ of 48 K originating mainly from the localized electrons. Here, combination structure searches and first-principles calculations performed acquire phase diagrams Li-C system at pressure. unraveled four successive structures under...

Ternary hydrides are considered as the ideal candidates with high critical temperature $({T}_{c})$ stabilized at submegabar pressure, evidenced by recent discoveries in ${\mathrm{LaBeH}}_{8}$ (110 K 80 GPa) and ${\mathrm{LaB}}_{2}{\mathrm{H}}_{8}$ (106 90 GPa). Here, we investigate crystal structures superconductivity of an Ac-B-H system under pressures 100 200 GPa using advanced structure method combined first-principles calculations. As a result, nine stable compounds were identified,...

Calcium, one of the most abundant elements in Earth’s mantle, does not react easily with noble gases (e.g., He and Xe) under ambient conditions. However, high pressure can alter electron configurations atoms, leading to formation unconventional compounds. In this study, we systematically investigate Ca–Xe compounds across pressures 0–150 GPa using calypso structure prediction methods combined first-principles calculations. We identify four novel Pm3̄m-CaXe, P4/mmm-CaXe2, I4/m-Ca3Xe,...

Compressing hydrogen-rich hydrides is an effective method to search for exotic properties such as high-${T}_{\text{c}}$ superconductivity. Here we show that high pressure and temperature stabilize unique hydrogen tubes in hafnium hydrides. A combination of structural searches first-principle calculations predict a metastable stochiometric ${\mathrm{HfH}}_{9}$ at 200 GPa. composed H intercalated within Hf-H framework, where two-thirds the atoms are arranged tubelike ${\mathrm{H}}_{12}$...

Inert gases (e.g., He and Xe) can exhibit chemical activity at high pressure, reacting with other substances to form compounds of unexpected stoichiometry. This work combines first-principles calculations crystal structure predictions propose four stable CH4Xe3, (CH4)2Xe, (CH4)3Xe, (CH4)3Xe2 pressure ranges from 2 100 GPa. All structures are composed isolated Xe atoms CH4 molecules except for (CH4)3Xe2, which comprises a polymerization product, C3H8, hydrogen molecules. Ab initio molecular...

Noble gas elements exhibit chemical reactivity under high pressure, forming novel compounds through reactions with other substances, which has become a recent focus in condensed matter physics research. By combining first-principles calculations crystal structure prediction methods, we propose six unconventional Xe-K namely ${\mathrm{Xe}}_{4}\mathrm{K}$, ${\mathrm{Xe}}_{3}\mathrm{K}$, ${\mathrm{Xe}}_{3}{\mathrm{K}}_{2}$, ${\mathrm{Xe}}_{2}\mathrm{K}$, XeK, and ${\mathrm{XeK}}_{4}$. In...

The structural diversity of hydrogen under high pressure is crucial for understanding its physical properties, especially the superconductivity. Here, a combination crystal structure prediction and first-principle calculations has predicted metastable ${\mathrm{H}}_{2}\mathrm{He}$ at ultrahigh 800 GPa, where H atoms are arranged in graphenelike structure. shows weak superconductivity with critical temperature 4 K, which significantly increases to 155 201 K electron doping 0.6 1.2 $e$,...

Pressure, a fundamental thermodynamic variable, enables phase transitions to exotic phases with unique physical properties, such as superconductivity. In this work we perform complete study of crystal structures and relevant electronic properties La--S crystalline systems in pressure range 0--200 GPa. A structural search based on first-principles swarm-intelligence identifies two hitherto unknown pressure-stabilized stoichiometries, namely, ${\mathrm{LaS}}_{3}$ ${\mathrm{LaS}}_{5}$, addition...

Previous studies have suggested that high pressure may induce chemical activity in noble gases (He and Xe), resulting the emergence of high-pressure compounds containing these elements. By using first-principles theory crystal structural prediction methods, we propose six unconventional stoichiometries, namely, ${\mathrm{Na}}_{2}\mathrm{Xe}$, NaXe, ${\mathrm{Na}}_{2}{\mathrm{Xe}}_{3}, {\mathrm{NaXe}}_{2}, {\mathrm{NaXe}}_{3}$, ${\mathrm{NaXe}}_{4}$, can be stabilized at pressures ranging...

Stable compounds comprising nitrogen, sulfur, and hydrogen elements hold significant promise in hydride superconductors astrophysical matter. Herein, we utilize a blend of structure prediction techniques first-principles calculations to comprehensively explore the N--H--S system. We present discovery two ionic compounds, ${\mathrm{NH}}_{4}\mathrm{S}$ ${\mathrm{NH}}_{4}{\mathrm{S}}_{2}$, characterized by similar ${\mathrm{NH}}_{4}$ configurations but distinct arrangements sulfur atoms. As...

The recent successful findings of H3S and LaH10 compressed above 150 GPa with a record high Tc (above 200 K) have shifted the focus on hydrogen-rich materials for superconductivity at pressure. Moreover, some studies also report that transition-metal ternary hydrides could be synthesized relatively low pressure (∼10 GPa). Therefore, it is highly desirable to investigate crystal structures compounds since they been long considered as promising superconductors hydrogen-storage Tc, can possibly...

Pt/Au alloy nanoparticles (NPs) in a wide composition range have been synthesized by room-temperature simultaneous sputter deposition from two independent magnetron sources onto liquid PEG (MW = 600). The prepared NPs were alloyed with the face-centered cubic (fcc) structure. In addition, particle sizes, composition, and shape are strongly correlated but can be tailored an appropriate variation of sputtering parameters. No individual large agglomerates partial structure formed at Pt content...

Noble gas elements have been illustrated to exhibit chemical activity form unconventional compounds at high pressure. In this paper, we report combined structure prediction and first-principles calculations propose an unexpected stoichiometry of ${({\mathrm{NH}}_{3})}_{2}\mathrm{Xe}$ that becomes energetically stable >11 GPa. Here, ${\mathrm{NH}}_{3}$ in the compound remains its molecular up least 300 GPa, indicating incorporation Xe could suppress ionization ${\mathrm{NH}}_{3}$. Ab initio...

Abstract We present results from first-principles calculations on silane (SiH 4 ) under pressure. find that a three dimensional P -3 structure becomes the most stable phase above 241 GPa. A prominent structural feature, which separates previously observed/predicted SiH structures, is fraction of hydrogen leaves Si-H bonding environment and forms segregated H 2 units. The units are sparsely populated in system intercalated with polymeric framework. Calculations enthalpy formation suggest...

Using an ab initio evolutionary structural search, we predict two novel crystalline phases in the H-N-O ternary phase diagram at high pressure, namely, ${\mathrm{NOH}}_{4}$ and ${\mathrm{HNO}}_{3}$ (nitric acid). Our calculations show that $C2/m$ of becomes stable 71 GPa, while $P{2}_{1}/m$ stabilizes 39 GPa. Both remain thermodynamically least up to 150 maximum pressure considered. The contains O-H layers one dumbbell cluster layer, formed by ${\mathrm{NH}}_{3}$ molecules linked a N-N...

Nanoporous atom-thick two-dimensional materials with uniform pore size distribution and excellent mechanical strength have been considered as the ideal membranes for hydrogen purification. Here, our first-principles structure search has unravelled four porous boron nitride monolayers (m-BN, t-BN, h'-BN h''-BN) that are metastable relative to h-BN. Especially, consisting of B6N6 rings exhibits outstanding selectivity permeability purification, higher than those common membranes. Importantly,...

Pressure-stabilized hydrides have potential as an outstanding reservoir for high-temperature (Tc) superconductors. We undertook a systematic study of crystal structures and superconducting properties gallium using advanced structure-search method together with first-principles calculations. identified unconventional stoichiometric GaH7 hydride that is thermodynamically stable at pressures above 247 GPa. Interestingly, the H atoms are clustered to form unique H7 chain intercalating Ga...

Our predicted B₂N₃ compound is a multi-role material combining metallicity, superhardness and high-energy density.