material

Li2SbAu

ID:

mp-30404

DOI:

10.17188/1204812


Tags: Gold lithium antimony (1/2/1)

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
-0.539 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
7.63 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
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]
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.000 218.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.002 123.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.003 306.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.004 306.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.004 350.2
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.004 75.8
C (mp-48) <0 0 1> <1 1 1> 0.004 227.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.005 43.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.005 61.9
CdTe (mp-406) <1 1 1> <1 1 1> 0.006 75.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.007 185.7
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.007 227.5
InSb (mp-20012) <1 0 0> <1 0 0> 0.008 43.8
InSb (mp-20012) <1 1 0> <1 1 0> 0.010 61.9
InSb (mp-20012) <1 1 1> <1 1 1> 0.010 75.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.011 350.2
Au (mp-81) <1 0 0> <1 0 0> 0.013 87.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.013 175.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.014 43.8
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.014 306.4
Al (mp-134) <1 1 0> <1 1 0> 0.015 185.7
AlN (mp-661) <0 0 1> <1 1 1> 0.015 75.8
C (mp-66) <1 0 0> <1 0 0> 0.018 218.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.018 185.7
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.018 303.3
GaAs (mp-2534) <1 1 1> <1 1 1> 0.019 227.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.020 350.2
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.023 61.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.024 218.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.029 218.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.039 185.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.040 43.8
Ag (mp-124) <1 0 0> <1 0 0> 0.041 87.6
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.042 218.9
GaP (mp-2490) <1 1 1> <1 0 0> 0.043 262.7
GaSe (mp-1943) <0 0 1> <1 0 0> 0.044 306.4
Ni (mp-23) <1 0 0> <1 0 0> 0.045 218.9
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.049 262.7
Ge (mp-32) <1 1 0> <1 1 0> 0.049 185.7
Ge (mp-32) <1 1 1> <1 1 1> 0.051 227.5
InP (mp-20351) <1 0 0> <1 0 0> 0.054 175.1
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.060 75.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.061 303.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.063 175.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.065 185.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.066 350.2
NaCl (mp-22862) <1 1 1> <1 1 1> 0.068 227.5
SiC (mp-7631) <1 1 0> <1 1 0> 0.071 247.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.071 43.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.074 247.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
60 50 50 0 0 0
50 60 50 0 0 0
50 50 60 0 0 0
0 0 0 44 0 0
0 0 0 0 44 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
66.3 -30.1 -30.1 0 0 0
-30.1 66.3 -30.1 0 0 0
-30.1 -30.1 66.3 0 0 0
0 0 0 22.8 0 0
0 0 0 0 22.8 0
0 0 0 0 0 22.8
Shear Modulus GV
28 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
7.88
Poisson's Ratio
0.34

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
-3.3431 eV
Corrected Energy
-13.3723 eV
-13.3723 eV = -13.3723 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58529

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)