material

Sb2Au

ID:

mp-738

DOI:

10.17188/1287877


Tags: Gold antimonide (1/2) Gold antimony (1/2) Aurostibite

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.071 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
9.34 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Pa3 [205]
Hall
-P 2ac 2ab 3
Point Group
m3
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ag (mp-124) <1 1 0> <1 1 0> 0.001 195.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.001 79.9
C (mp-66) <1 0 0> <1 0 0> 0.004 230.6
LaF3 (mp-905) <0 0 1> <1 1 1> 0.009 319.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.013 260.9
Mg (mp-153) <1 1 0> <1 1 0> 0.017 260.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.021 260.9
Au (mp-81) <1 1 0> <1 1 0> 0.024 195.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.027 79.9
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.028 79.9
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.029 276.7
CdS (mp-672) <0 0 1> <1 1 1> 0.033 319.5
GaN (mp-804) <1 1 0> <1 1 0> 0.033 260.9
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.046 326.1
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.048 322.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.052 230.6
GaN (mp-804) <0 0 1> <1 1 1> 0.056 79.9
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.069 130.4
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.073 276.7
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.080 159.8
TiO2 (mp-390) <1 0 0> <1 0 0> 0.082 184.5
WS2 (mp-224) <1 0 1> <1 1 0> 0.094 326.1
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.098 159.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.103 130.4
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.116 319.5
GaP (mp-2490) <1 1 1> <1 1 0> 0.120 260.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.123 130.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.127 230.6
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.133 159.8
Si (mp-149) <1 1 1> <1 1 0> 0.134 260.9
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.139 260.9
BN (mp-984) <1 0 0> <1 0 0> 0.140 230.6
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.156 260.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.158 239.6
C (mp-66) <1 1 0> <1 1 0> 0.162 195.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.212 92.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.227 130.4
SiC (mp-11714) <1 0 1> <1 0 0> 0.228 322.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.232 230.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.234 260.9
CdS (mp-672) <1 1 0> <1 1 0> 0.238 195.7
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.241 276.7
C (mp-48) <0 0 1> <1 0 0> 0.241 322.8
Au (mp-81) <1 0 0> <1 0 0> 0.242 230.6
AlN (mp-661) <0 0 1> <1 0 0> 0.259 230.6
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.287 230.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.291 184.5
Cu (mp-30) <1 0 0> <1 0 0> 0.292 230.6
Ni (mp-23) <1 1 0> <1 1 0> 0.298 195.7
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.298 260.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
114 50 50 0 0 0
50 114 50 0 0 0
50 50 114 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
12.1 -3.7 -3.7 0 0 0
-3.7 12.1 -3.7 0 0 0
-3.7 -3.7 12.1 0 0 0
0 0 0 52 0 0
0 0 0 0 52 0
0 0 0 0 0 52
Shear Modulus GV
24 GPa
Bulk Modulus KV
71 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
71 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
71 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: Sb Au
Final Energy/Atom
-3.9122 eV
Corrected Energy
-46.9464 eV
-46.9464 eV = -46.9464 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 612288
  • 43107
  • 612284
  • 40350

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)