material

BaAsPt

ID:

mp-8458

DOI:

10.17188/1308115


Tags: Barium platinum arsenide (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
-0.997 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
8.49 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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.002 161.6
GaN (mp-804) <0 0 1> <1 1 1> 0.002 80.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.005 131.9
GaN (mp-804) <1 1 0> <1 1 0> 0.013 263.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.013 242.3
C (mp-66) <1 1 0> <1 1 0> 0.013 197.9
Au (mp-81) <1 1 0> <1 1 0> 0.017 197.9
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.022 279.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.029 263.8
CdS (mp-672) <1 1 0> <1 1 0> 0.044 197.9
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.049 279.8
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.055 279.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.055 186.6
Cu (mp-30) <1 0 0> <1 0 0> 0.056 233.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.064 80.8
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.065 263.8
Ag (mp-124) <1 1 0> <1 1 0> 0.067 197.9
GaSe (mp-1943) <0 0 1> <1 1 1> 0.071 242.3
GaP (mp-2490) <1 1 1> <1 1 0> 0.073 263.8
CdS (mp-672) <0 0 1> <1 1 1> 0.090 242.3
TiO2 (mp-390) <1 1 0> <1 1 0> 0.103 263.8
BN (mp-984) <1 0 0> <1 0 0> 0.106 233.2
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.109 161.6
C (mp-66) <1 0 0> <1 0 0> 0.115 233.2
Mg (mp-153) <1 1 0> <1 1 0> 0.118 263.8
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.131 329.8
InP (mp-20351) <1 1 0> <1 1 0> 0.133 197.9
InP (mp-20351) <1 1 1> <1 1 1> 0.135 242.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.149 186.6
SiC (mp-11714) <0 0 1> <1 0 0> 0.175 326.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.181 263.8
NaCl (mp-22862) <1 1 1> <1 0 0> 0.200 279.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.224 233.2
SiC (mp-11714) <1 0 1> <1 0 0> 0.244 326.5
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.250 329.8
Si (mp-149) <1 1 1> <1 1 0> 0.253 263.8
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.263 263.8
WS2 (mp-224) <1 0 1> <1 1 0> 0.268 329.8
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.283 329.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.286 233.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.287 233.2
ZnO (mp-2133) <1 0 1> <1 1 0> 0.292 197.9
Te2W (mp-22693) <0 1 1> <1 0 0> 0.294 233.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.294 131.9
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.320 161.6
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.329 186.6
DyScO3 (mp-31120) <0 1 1> <1 1 1> 0.344 161.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.357 186.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.379 233.2
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.386 139.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
90 58 58 0 -0 -0
58 90 58 0 -0 -0
58 58 90 0 -0 -0
0 0 0 29 -0 -0
-0 -0 -0 -0 29 0
-0 -0 -0 -0 0 29
Compliance Tensor Sij (10-12Pa-1)
22.8 -9 -9 0 0 0
-9 22.8 -9 0 0 0
-9 -9 22.8 0 0 0
0 0 0 34.4 0 0
0 0 0 0 34.4 0
0 0 0 0 0 34.4
Shear Modulus GV
24 GPa
Bulk Modulus KV
69 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
69 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
69 GPa
Elastic Anisotropy
0.47
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: As Ba_sv Pt
Final Energy/Atom
-5.2105 eV
Corrected Energy
-62.5257 eV
-62.5257 eV = -62.5257 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 59192

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)