material

CdSbAu

ID:

mp-16246

DOI:

10.17188/1191694

Warnings: [?]
  1. Large change in volume during relaxation.

Tags: Gold cadmium antimonide (1/1/1)

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
-0.121 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
9.59 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
SiC (mp-8062) <1 1 1> <1 1 1> 0.002 232.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.007 223.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.007 126.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.009 189.6
Si (mp-149) <1 1 0> <1 1 0> 0.009 126.4
Cu (mp-30) <1 0 0> <1 0 0> 0.013 223.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.014 189.6
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.027 232.2
InP (mp-20351) <1 0 0> <1 0 0> 0.031 178.7
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.037 309.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.038 77.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.038 178.7
Ni (mp-23) <1 0 0> <1 0 0> 0.041 223.4
WS2 (mp-224) <1 1 1> <1 1 0> 0.042 316.0
Mg (mp-153) <0 0 1> <1 1 0> 0.045 316.0
Ge (mp-32) <1 1 0> <1 1 0> 0.048 189.6
Ge (mp-32) <1 1 1> <1 1 1> 0.048 232.2
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.057 316.0
Ni (mp-23) <1 1 0> <1 1 0> 0.057 189.6
WS2 (mp-224) <0 0 1> <1 1 0> 0.057 316.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.060 252.8
GaTe (mp-542812) <1 0 0> <1 1 0> 0.064 316.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.096 223.4
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.096 316.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.105 189.6
Mg (mp-153) <1 0 0> <1 1 0> 0.105 252.8
GaAs (mp-2534) <1 1 1> <1 1 1> 0.106 232.2
ZnO (mp-2133) <0 0 1> <1 1 0> 0.107 189.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.108 89.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.108 309.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.109 44.7
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.112 312.8
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.113 252.8
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.114 126.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.121 312.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.122 223.4
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.124 189.6
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.125 189.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.134 44.7
InSb (mp-20012) <1 1 0> <1 1 0> 0.137 63.2
InSb (mp-20012) <1 1 1> <1 1 1> 0.138 77.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.151 189.6
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.152 232.2
C (mp-48) <0 0 1> <1 0 0> 0.153 223.4
GaN (mp-804) <1 0 0> <1 1 0> 0.156 252.8
CdTe (mp-406) <1 0 0> <1 0 0> 0.157 44.7
CdTe (mp-406) <1 1 0> <1 1 0> 0.161 63.2
CdTe (mp-406) <1 1 1> <1 1 1> 0.162 77.4
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.164 312.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.166 178.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
84 64 64 0 0 0
64 84 64 0 0 0
64 64 84 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
34.6 -14.9 -14.9 0 0 0
-14.9 34.6 -14.9 0 0 0
-14.9 -14.9 34.6 0 0 0
0 0 0 57.6 0 0
0 0 0 0 57.6 0
0 0 0 0 0 57.6
Shear Modulus GV
14 GPa
Bulk Modulus KV
71 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
71 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
71 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Cd Sb Au
Final Energy/Atom
-2.8921 eV
Corrected Energy
-8.6764 eV
-8.6764 eV = -8.6764 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52663

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)