material

LiSbAu

ID:

mp-12564

DOI:

10.17188/1188983


Tags: Gold(II) lithium antimonide

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
-0.323 eV

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

Energy Above Hull / Atom
0.067 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
8.08 g/cm3

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

Decomposes To
Li2SbAu + Sb2Au + LiAu3
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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-66) <1 0 0> <1 0 0> 0.000 166.2
C (mp-66) <1 1 1> <1 1 1> 0.000 287.8
Ge (mp-32) <1 0 0> <1 0 0> 0.000 166.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.001 287.8
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.001 176.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.001 176.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.002 207.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.005 83.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.008 287.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.010 166.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.015 117.5
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.015 143.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.016 207.7
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.017 176.2
WS2 (mp-224) <0 0 1> <1 1 0> 0.017 176.2
Mg (mp-153) <0 0 1> <1 1 0> 0.021 176.2
Ni (mp-23) <1 0 0> <1 0 0> 0.021 207.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.023 166.2
CdS (mp-672) <1 1 1> <1 0 0> 0.025 207.7
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.030 176.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.030 176.2
Ni (mp-23) <1 1 0> <1 0 0> 0.031 332.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.035 287.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.038 249.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.040 166.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.043 332.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.043 332.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.046 166.2
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.046 235.0
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.060 176.2
SiC (mp-11714) <1 0 1> <1 0 0> 0.075 290.8
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.076 58.7
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.078 176.2
GaN (mp-804) <0 0 1> <1 0 0> 0.081 290.8
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.082 287.8
C (mp-48) <0 0 1> <1 0 0> 0.088 207.7
Te2W (mp-22693) <0 0 1> <1 1 0> 0.090 176.2
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.090 71.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.094 41.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.095 58.7
KCl (mp-23193) <1 1 1> <1 1 1> 0.096 71.9
BN (mp-984) <1 0 0> <1 0 0> 0.098 290.8
Te2W (mp-22693) <1 0 0> <1 0 0> 0.100 290.8
C (mp-48) <1 0 0> <1 0 0> 0.103 249.2
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.104 293.7
GaSe (mp-1943) <1 1 0> <1 1 0> 0.109 117.5
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.113 58.7
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.119 176.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.120 207.7
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.121 207.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
62 52 52 0 0 0
52 62 52 0 0 0
52 52 62 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
73.7 -33.8 -33.8 0 0 0
-33.8 73.7 -33.8 0 0 0
-33.8 -33.8 73.7 0 0 0
0 0 0 111.2 0 0
0 0 0 0 111.2 0
0 0 0 0 0 111.2
Shear Modulus GV
7 GPa
Bulk Modulus KV
55 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
55 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
55 GPa
Elastic Anisotropy
0.54
Poisson's Ratio
0.44

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Li_sv Sb Au
Final Energy/Atom
-3.4250 eV
Corrected Energy
-10.2751 eV
-10.2751 eV = -10.2751 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107996

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)