material

Ga2Pt

ID:

mp-22095

DOI:

10.17188/1197346


Tags: Gallium platinum (2/1)

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
-0.587 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
10.28 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
Fm3m [225]
Hall
-F 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]
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.000 144.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.000 36.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.000 50.9
PbS (mp-21276) <1 1 1> <1 1 1> 0.000 62.4
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.001 152.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.008 216.1
GaN (mp-804) <0 0 1> <1 1 1> 0.018 62.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.019 72.0
MgO (mp-1265) <1 1 1> <1 0 0> 0.020 252.1
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.023 305.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.023 36.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.024 50.9
C (mp-48) <0 0 1> <1 0 0> 0.028 252.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.045 216.1
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.047 252.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.047 288.2
SiC (mp-7631) <0 0 1> <1 0 0> 0.053 288.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.057 324.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.071 324.2
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.077 72.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.080 101.9
WS2 (mp-224) <0 0 1> <1 1 1> 0.081 62.4
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.082 62.4
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.086 252.1
ZnO (mp-2133) <1 0 0> <1 1 1> 0.091 312.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.092 288.2
Ag (mp-124) <1 1 1> <1 0 0> 0.104 180.1
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.104 360.2
Au (mp-81) <1 1 1> <1 0 0> 0.120 180.1
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.127 180.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.128 252.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.145 288.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.147 144.1
InP (mp-20351) <1 0 0> <1 0 0> 0.148 36.0
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.150 360.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.153 203.8
InP (mp-20351) <1 1 0> <1 1 0> 0.154 50.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.155 249.6
InP (mp-20351) <1 1 1> <1 1 1> 0.156 62.4
Ni (mp-23) <1 0 0> <1 1 0> 0.169 254.7
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.180 152.8
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.193 288.2
ZnO (mp-2133) <1 1 1> <1 0 0> 0.194 288.2
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.194 324.2
GaTe (mp-542812) <0 0 1> <1 1 0> 0.195 152.8
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.196 360.2
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.198 36.0
C (mp-48) <1 0 0> <1 0 0> 0.204 288.2
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.211 203.8
CdS (mp-672) <0 0 1> <1 1 1> 0.215 62.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
130 105 105 0 0 0
105 130 105 0 0 0
105 105 130 0 0 0
0 0 0 32 0 0
0 0 0 0 32 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
27.6 -12.3 -12.3 0 0 0
-12.3 27.6 -12.3 0 0 0
-12.3 -12.3 27.6 0 0 0
0 0 0 31.1 0 0
0 0 0 0 31.1 0
0 0 0 0 0 31.1
Shear Modulus GV
24 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
114 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
1.14
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Ga_d Pt
Final Energy/Atom
-4.6261 eV
Corrected Energy
-13.8782 eV
-13.8782 eV = -13.8782 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103925

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)