Related papers: Pressure-stabilized binary compounds of magnesium …

Crystal structure searching and ab initio calculations have been used here to explore low-energy structures of boron carbides under high pressure. Under pressures of 85-110 GPa, a metastable B6C with R-3m symmetry is found to be…

At ambient pressure, sodium, chlorine, and their only known compound NaCl, have well-understood crystal structures and chemical bonding. Sodium is a nearly-free-electron metal with the bcc structure. Chlorine is a molecular crystal,…

HCl, a 'textbook' example of a polar covalent molecule, is a well-known compound of hydrogen and chlorine. Inspired by the discovery of unexpected stable stoichiometries of sodium chlorides, we performed systematic searches for all stable…

The discovery of near-room-temperature superconductivity in compressed hydrides has sparked intensive research efforts to identify superconducting hydrides stable at low or even ambient pressures. Herein, we demonstrate a new mechanism for…

From first-principles calculations, we predict four new intercalated hexagonal $X$BC ($X$=Mg, Ca, Sr, Ba) compounds to be dynamically stable and phonon-mediated superconductors. These compounds form a LiBC like structure but are metallic.…

We report the synthesis and physical properties of a full Heusler compound, MgPd$_2$Sb, which we found to show superconductivity below $T_c$ = 2.2 K. MgPd$_2$Sb was obtained by a two-step solid-state reaction method and its purity and cubic…

Magnetic field and time induced steps have been observed in the recently discovered ternary silicide R6Co1.67Si3. Huge relaxation steps are observed across different loops in the low temperature magnetization isotherms. Giant relaxation…

Stabilizing nitrogen-rich compound crystals under conventional conditions is a key issue in the development and application of high-energy density materials (HEDMs). Herein, a two-dimensional double-layer interlocked Li4(N5)2 nitrogen-rich…

Intensive and extensive searches for superconductivity in materials iso-structural, iso-electronic and iso-valent with magnesium diboride, MgB2, have not produced superconductors with Tc close to 39K. Recently, we proposed lithium magnesium…

A ternary compound, MgPtSi, was synthesized by solid-state reaction. An examination of the compound by powder X-ray diffraction revealed that it crystallizes in the orthorhombic TiNiSi-type structure with the Pnma space group. The structure…

Combining high-throughput first-principles calculations and experimental measurements, we have identified a novel family of fast lithium-ion chalcogenide conductors in Li$_2$BMQ$_4$ (2114, B = Ca, Sr and Ba; M = Si, Ge and Sn; Q = O, S and…

We theoretically give an infinite number of metastable crystal structures for the superconducting sulfur hydride H$_{x}$S under pressure. It has been thought that theoretically predicted structures of H$_{2}$S and H$_{3}$S exhibit low and…

Hydrogen-rich superconductors are promising candidates to achieve room-temperature superconductivity. However, the extreme pressures needed to stabilize these structures significantly limit their practical applications. An effective…

Hydrogen storage remains a key challenge for the development of a sustainable hydrogen energy system, where materials must satisfy requirements on storage capacity, thermodynamics, kinetics, and reversibility. Complex borohydrides are…

Hydrogen-rich hydrides attract great attention due to recent theoretical (1) and then experimental discovery of record high-temperature superconductivity in H3S (Tc = 203 K at 155 GPa (2)). Here we search for stable uranium hydrides at…

Nitrogen hydrides, including ammonia (NH3), hydrazine (N2H4), hydrazoic acid (HN3) and etc, are compounds of great fundamental and applied importance. Their high-pressure behavior is important because of their abundance in giant planets and…

The recent discovery of superconductivity at 190~K in highly compressed H$_{2}$S is spectacular not only because it sets a record high critical temperature, but because it does so in a material that appears to be, and we argue here that it…

Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…

We report the synthesis and characterization of a new compound Mg$_4$Pd$_7$As$_6$, which was found to be a superconductor with $T_c=5.45$~K. Powder X-ray diffraction confirms the U$_4$Re$_7$Si$_6$ structure (space group $Im$-$3m$, no. 229)…

Samarium hydrides, belonging to the broad class of lanthanide polyhydrides, have yet to be experimentally tested at high pressure. In this study, we use random structure searches to explore multiple possible stoichiometries and propose…