material

InPt3

ID:

mp-20516

DOI:

10.17188/1195647


Tags: Yixunite Indium platinum (1/3) Platinum indium (3/1)

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
-0.369 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
17.44 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
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]
CdS (mp-672) <0 0 1> <1 1 1> 0.000 199.3
Ni (mp-23) <1 1 0> <1 1 0> 0.004 69.7
Ni (mp-23) <1 1 1> <1 1 1> 0.004 85.4
Mg (mp-153) <0 0 1> <1 1 1> 0.005 113.9
CdTe (mp-406) <1 1 0> <1 1 0> 0.008 186.0
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.008 199.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.011 32.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.011 46.5
InAs (mp-20305) <1 1 1> <1 1 1> 0.016 199.3
InSb (mp-20012) <1 1 0> <1 1 0> 0.017 186.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.025 82.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.028 255.7
Cu (mp-30) <1 0 0> <1 0 0> 0.033 65.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.039 32.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.040 46.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.045 255.7
CdSe (mp-2691) <1 1 1> <1 1 1> 0.050 199.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.050 113.9
WS2 (mp-224) <0 0 1> <1 1 1> 0.051 113.9
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.055 312.3
CdS (mp-672) <1 0 1> <1 1 0> 0.058 162.7
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.058 312.3
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.061 232.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.062 213.7
Al (mp-134) <1 0 0> <1 0 0> 0.065 16.4
Al (mp-134) <1 1 0> <1 1 0> 0.067 23.2
Si (mp-149) <1 1 0> <1 1 0> 0.067 255.7
Al (mp-134) <1 1 1> <1 1 1> 0.068 28.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.068 199.3
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.076 255.7
BN (mp-984) <0 0 1> <1 1 1> 0.078 113.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.082 131.5
GaSb (mp-1156) <1 1 1> <1 1 1> 0.086 199.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.088 186.0
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.088 232.5
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.102 98.6
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.105 46.5
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.109 302.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.112 255.7
SiC (mp-7631) <1 0 0> <1 0 0> 0.115 328.7
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.118 246.6
Ge (mp-32) <1 0 0> <1 0 0> 0.120 32.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.122 28.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.123 147.9
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.124 209.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.124 28.5
Ge (mp-32) <1 1 0> <1 1 0> 0.125 46.5
Si (mp-149) <1 0 0> <1 0 0> 0.135 147.9
PbSe (mp-2201) <1 1 1> <1 1 1> 0.145 199.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.152 16.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
267 173 173 0 0 0
173 267 173 0 0 0
173 173 267 0 0 0
0 0 0 78 0 0
0 0 0 0 78 0
0 0 0 0 0 78
Compliance Tensor Sij (10-12Pa-1)
7.6 -3 -3 0 0 0
-3 7.6 -3 0 0 0
-3 -3 7.6 0 0 0
0 0 0 12.8 0 0
0 0 0 0 12.8 0
0 0 0 0 0 12.8
Shear Modulus GV
66 GPa
Bulk Modulus KV
205 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
205 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
205 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: In_d Pt
Final Energy/Atom
-5.5908 eV
Corrected Energy
-22.3634 eV
-22.3634 eV = -22.3634 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56260
  • 59494
  • 640297
  • 109236
  • 640284
  • 640286

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)