material

GaPt3

ID:

mp-11407

DOI:

10.17188/1187806


Tags: Gallium platinum (1/3)

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
-0.437 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.010 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
17.68 g/cm3

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

Decomposes To
GaPt3
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]
SiC (mp-7631) <0 0 1> <1 1 1> 0.002 108.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.004 108.0
C (mp-66) <1 1 0> <1 1 0> 0.005 198.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.007 62.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.008 44.1
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.011 54.0
GaN (mp-804) <0 0 1> <1 1 1> 0.022 27.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.026 77.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.033 31.2
CdS (mp-672) <1 1 0> <1 1 0> 0.041 198.3
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.048 233.8
CdS (mp-672) <0 0 1> <1 1 1> 0.049 108.0
GaN (mp-804) <1 1 0> <1 1 0> 0.052 88.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.058 242.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.060 77.9
Au (mp-81) <1 0 0> <1 0 0> 0.064 140.3
Au (mp-81) <1 1 0> <1 1 0> 0.066 198.3
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.090 132.2
PbS (mp-21276) <1 1 1> <1 1 1> 0.093 188.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.094 62.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.097 77.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.097 88.2
CsI (mp-614603) <1 1 1> <1 1 1> 0.098 108.0
BN (mp-984) <1 1 1> <1 1 0> 0.122 308.5
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.138 44.1
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.152 132.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.153 187.0
InP (mp-20351) <1 0 0> <1 0 0> 0.163 140.3
InP (mp-20351) <1 1 0> <1 1 0> 0.168 198.3
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.168 280.5
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.173 155.8
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.175 311.7
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.179 81.0
Ag (mp-124) <1 0 0> <1 0 0> 0.182 140.3
Ag (mp-124) <1 1 0> <1 1 0> 0.187 198.3
Ni (mp-23) <1 0 0> <1 0 0> 0.189 62.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.191 171.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.192 171.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.195 242.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.202 77.9
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.202 220.4
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.217 323.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.219 108.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.248 296.1
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.249 54.0
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.253 280.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.268 77.9
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.289 44.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.292 62.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.293 176.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
300 175 175 0 0 0
175 300 175 0 0 0
175 175 300 0 0 0
0 0 0 92 0 0
0 0 0 0 92 0
0 0 0 0 0 92
Compliance Tensor Sij (10-12Pa-1)
5.8 -2.1 -2.1 0 0 0
-2.1 5.8 -2.1 0 0 0
-2.1 -2.1 5.8 0 0 0
0 0 0 10.9 0 0
0 0 0 0 10.9 0
0 0 0 0 0 10.9
Shear Modulus GV
80 GPa
Bulk Modulus KV
217 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
217 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
217 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ga_d Pt
Final Energy/Atom
-5.7355 eV
Corrected Energy
-22.9419 eV
-22.9419 eV = -22.9419 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103922

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)