material

CaSbAu

ID:

mp-16245

DOI:

10.17188/1191693


Tags: Calcium gold antimony (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
-0.807 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
7.56 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
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]
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.002 116.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.002 57.4
Ge (mp-32) <1 1 1> <0 0 1> 0.006 57.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.010 76.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.012 76.5
ZnSe (mp-1190) <1 1 0> <1 1 1> 0.014 139.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.015 57.4
PbS (mp-21276) <1 1 1> <0 0 1> 0.017 248.6
CdTe (mp-406) <1 1 1> <0 0 1> 0.019 76.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.020 348.4
GaAs (mp-2534) <1 1 0> <1 1 1> 0.020 139.5
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.023 215.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.023 76.5
MgAl2O4 (mp-3536) <1 0 0> <1 1 0> 0.038 67.1
LiF (mp-1138) <1 0 0> <1 1 0> 0.039 67.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.042 133.8
Ge (mp-32) <1 1 0> <1 1 1> 0.046 139.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.048 305.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.049 305.9
Ge (mp-32) <1 0 0> <1 1 0> 0.052 67.1
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.058 271.0
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.060 268.2
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.061 278.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.062 305.9
Si (mp-149) <1 0 0> <1 1 0> 0.063 268.2
Ni (mp-23) <1 0 0> <1 0 0> 0.064 232.3
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.067 348.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.073 153.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.081 153.0
GaAs (mp-2534) <1 0 0> <1 1 0> 0.084 67.1
SiC (mp-8062) <1 1 0> <1 0 0> 0.086 271.0
GaN (mp-804) <0 0 1> <0 0 1> 0.097 172.1
TePb (mp-19717) <1 1 0> <0 0 1> 0.099 305.9
InP (mp-20351) <1 1 1> <0 0 1> 0.099 248.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.100 153.0
AlN (mp-661) <1 1 0> <1 0 1> 0.103 302.2
CdSe (mp-2691) <1 0 0> <1 0 1> 0.111 345.4
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.111 134.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.112 57.4
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.113 67.1
GaSb (mp-1156) <1 0 0> <1 0 1> 0.113 345.4
GaTe (mp-542812) <1 0 1> <1 0 0> 0.122 193.6
PbSe (mp-2201) <1 0 0> <1 0 1> 0.122 345.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.123 57.4
NaCl (mp-22862) <1 1 0> <1 1 1> 0.145 139.5
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.145 267.7
CdS (mp-672) <1 0 1> <0 0 1> 0.146 229.4
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.151 345.4
C (mp-66) <1 1 0> <0 0 1> 0.152 286.8
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.153 278.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
127 73 21 0 0 0
73 127 21 0 0 0
21 21 59 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
12 -6.6 -1.9 0 0 0
-6.6 12 -1.9 0 0 0
-1.9 -1.9 18.4 0 0 0
0 0 0 59.1 0 0
0 0 0 0 59.1 0
0 0 0 0 0 37.2
Shear Modulus GV
25 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
1.02
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Sb Au
Final Energy/Atom
-3.9395 eV
Corrected Energy
-23.6369 eV
-23.6369 eV = -23.6369 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52662

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)