material

As2Pt

ID:

mp-2513

DOI:

10.17188/1200514


Tags: Sperrylite Platinum arsenide (1/2) Platinum diarsenide

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
-0.519 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
10.27 g/cm3

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

Decomposes To
Stable
Band Gap
0.080 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
Pa3 [205]
Hall
-P 2ac 2ab 3
Point Group
m3
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%)

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]
Ag (mp-124) <1 0 0> <1 0 0> 0.000 294.2
Al (mp-134) <1 1 0> <1 1 0> 0.003 208.0
Al (mp-134) <1 0 0> <1 0 0> 0.004 147.1
Ni (mp-23) <1 1 1> <1 1 1> 0.014 63.7
C (mp-66) <1 0 0> <1 0 0> 0.015 331.0
Ni (mp-23) <1 1 0> <1 1 0> 0.015 52.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.029 156.0
Au (mp-81) <1 0 0> <1 0 0> 0.030 294.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.033 208.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.035 147.1
C (mp-48) <0 0 1> <1 1 1> 0.042 63.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.047 254.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.071 254.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.079 294.2
Ni (mp-23) <1 0 0> <1 1 0> 0.079 260.0
SiC (mp-7631) <0 0 1> <1 1 1> 0.080 254.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.082 294.2
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.093 104.0
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.095 191.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.100 73.5
AlN (mp-661) <0 0 1> <1 0 0> 0.127 294.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.132 331.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.136 294.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.157 220.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.203 52.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.219 36.8
C (mp-66) <1 1 0> <1 1 0> 0.228 312.0
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.234 156.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.234 73.5
LaF3 (mp-905) <1 0 0> <1 1 1> 0.250 318.5
Ge (mp-32) <1 0 0> <1 0 0> 0.261 294.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.265 147.1
Si (mp-149) <1 0 0> <1 0 0> 0.281 147.1
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.313 294.2
GaN (mp-804) <1 0 0> <1 0 0> 0.330 183.9
ZnO (mp-2133) <1 0 0> <1 1 1> 0.333 318.5
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.342 156.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.359 312.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.367 220.6
PbS (mp-21276) <1 1 1> <1 1 1> 0.369 63.7
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.374 208.0
LiF (mp-1138) <1 1 1> <1 1 1> 0.378 254.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.379 52.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.388 208.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.408 36.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.411 147.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.418 147.1
Mg (mp-153) <1 1 0> <1 1 0> 0.427 312.0
Mg (mp-153) <1 0 0> <1 0 0> 0.441 183.9
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.449 208.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
292 60 60 0 0 0
60 292 60 0 0 0
60 60 292 0 0 0
0 0 0 66 0 0
0 0 0 0 66 0
0 0 0 0 0 66
Compliance Tensor Sij (10-12Pa-1)
3.7 -0.6 -0.6 0 0 0
-0.6 3.7 -0.6 0 0 0
-0.6 -0.6 3.7 0 0 0
0 0 0 15.2 0 0
0 0 0 0 15.2 0
0 0 0 0 0 15.2
Shear Modulus GV
86 GPa
Bulk Modulus KV
137 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
137 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
137 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: As Pt
Final Energy/Atom
-5.6428 eV
Corrected Energy
-67.7136 eV
-67.7136 eV = -67.7136 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43104
  • 24156
  • 611228
  • 24203
  • 56021
  • 52375
  • 38428
  • 611230

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)