material

BaSbPt

ID:

mp-8606

DOI:

10.17188/1282127


Tags: Barium platinum 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
-0.945 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
8.25 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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.007 239.3
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.017 220.9
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.019 277.7
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.021 306.2
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.027 277.7
C (mp-48) <1 0 1> <1 0 0> 0.027 160.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.032 297.8
LiF (mp-1138) <1 1 1> <1 1 0> 0.038 317.4
Mg (mp-153) <0 0 1> <0 0 1> 0.041 165.6
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.044 277.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.045 128.8
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.048 276.1
ZnO (mp-2133) <1 0 0> <1 1 0> 0.054 158.7
CdS (mp-672) <1 0 0> <1 1 0> 0.055 317.4
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.056 220.9
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.061 137.4
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.061 183.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.063 252.0
TePb (mp-19717) <1 1 0> <1 0 0> 0.067 183.3
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.068 317.4
GaN (mp-804) <1 0 0> <1 0 0> 0.068 252.0
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.069 206.2
MgO (mp-1265) <1 1 0> <1 0 0> 0.070 206.2
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.070 218.7
TeO2 (mp-2125) <1 1 0> <1 1 0> 0.071 198.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.073 220.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.076 68.7
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.076 92.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.078 165.6
Al (mp-134) <1 1 0> <0 0 1> 0.083 92.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.085 239.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.089 128.8
BN (mp-984) <1 0 1> <1 0 0> 0.089 160.4
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.094 220.9
PbS (mp-21276) <1 1 0> <1 0 0> 0.102 206.2
C (mp-48) <1 1 1> <1 1 0> 0.104 238.1
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.106 297.8
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.109 147.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.110 165.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.111 165.6
BN (mp-984) <1 0 0> <1 0 0> 0.112 114.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.115 92.0
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.121 252.0
Si (mp-149) <1 1 0> <1 0 0> 0.126 252.0
ZnO (mp-2133) <1 1 1> <1 1 1> 0.128 218.7
MoS2 (mp-1434) <1 0 1> <1 1 0> 0.131 277.7
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.135 117.5
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.157 206.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.158 73.6
Al (mp-134) <1 0 0> <0 0 1> 0.166 128.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
110 73 31 0 0 0
73 110 31 0 0 0
31 31 67 0 0 -0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 -0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
16.5 -10.1 -3 0 0 0
-10.1 16.5 -3 0 0 0
-3 -3 17.7 0 0 0
0 0 0 45.9 0 0
0 0 0 0 45.9 0
0 0 0 0 0 53.2
Shear Modulus GV
23 GPa
Bulk Modulus KV
62 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
0.47
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Sb Ba_sv Pt
Final Energy/Atom
-4.9800 eV
Corrected Energy
-14.9399 eV
-14.9399 eV = -14.9399 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 59186

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)