material

Ba2SbAu

ID:

mp-862631

DOI:

10.17188/1309496


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
Non-magnetic
Formation Energy / Atom
-0.934 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
6.83 g/cm3

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

Decomposes To
Stable
Band Gap
0.597 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
  • 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]
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.000 120.0
Ag (mp-124) <1 1 1> <1 1 1> 0.000 120.0
Ag (mp-124) <1 1 0> <1 1 0> 0.000 98.0
Ag (mp-124) <1 0 0> <1 0 0> 0.000 69.3
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.002 294.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.006 277.2
Au (mp-81) <1 1 1> <1 1 1> 0.007 120.0
Au (mp-81) <1 1 0> <1 1 0> 0.007 98.0
Au (mp-81) <1 0 0> <1 0 0> 0.008 69.3
Ni (mp-23) <1 1 0> <1 1 0> 0.016 294.1
Cu (mp-30) <1 1 0> <1 1 0> 0.017 294.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.018 277.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.023 138.6
Mg (mp-153) <1 0 1> <1 0 0> 0.040 207.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.045 277.2
GaN (mp-804) <1 0 1> <1 0 0> 0.048 207.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.066 277.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.078 138.6
C (mp-66) <1 1 0> <1 1 0> 0.081 196.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.090 294.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.095 277.2
GaN (mp-804) <1 1 1> <1 0 0> 0.101 277.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.109 277.2
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.119 294.1
Mg (mp-153) <1 1 1> <1 0 0> 0.150 277.2
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.179 277.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.236 277.2
InP (mp-20351) <1 1 0> <1 1 0> 0.237 98.0
InP (mp-20351) <1 0 0> <1 0 0> 0.251 69.3
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.287 240.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.323 138.6
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.348 294.1
Si (mp-149) <1 0 0> <1 0 0> 0.373 277.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.385 277.2
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.388 277.2
ZnO (mp-2133) <1 1 1> <1 0 0> 0.512 277.2
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.550 120.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.562 98.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.586 207.9
C (mp-48) <0 0 1> <1 1 0> 0.588 294.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.595 69.3
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.645 294.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.663 98.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.703 69.3
Ge (mp-32) <1 1 0> <1 1 0> 0.722 98.0
Ge (mp-32) <1 0 0> <1 0 0> 0.764 69.3
Al (mp-134) <1 0 0> <1 1 0> 0.818 98.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.948 196.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.996 196.0
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 1.042 120.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
62 16 16 0 0 0
16 62 16 0 0 0
16 16 62 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
17.8 -3.6 -3.6 0 0 0
-3.6 17.8 -3.6 0 0 0
-3.6 -3.6 17.8 0 0 0
0 0 0 71 0 0
0 0 0 0 71 0
0 0 0 0 0 71
Shear Modulus GV
18 GPa
Bulk Modulus KV
31 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
31 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
18.82 0.00 0.00
0.00 18.82 0.00
0.00 0.00 18.82
Dielectric Tensor εij (total)
32.41 0.00 0.00
0.00 32.41 0.00
0.00 0.00 32.41
Polycrystalline dielectric constant εpoly
(electronic contribution)
18.82
Polycrystalline dielectric constant εpoly
(total)
32.41
Refractive Index n
4.34
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ba_sv Sb Au
Final Energy/Atom
-3.7468 eV
Corrected Energy
-14.9871 eV
-14.9871 eV = -14.9871 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)