material

GePt

ID:

mp-542640

DOI:

10.17188/1266616


Tags: Platinum(IV) germanide Platinum germanide (1/1) Germanium platinum (1/1) Platinum germanium (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
-0.477 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
13.12 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.003 284.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.009 36.3
SiC (mp-8062) <1 0 0> <0 1 0> 0.011 115.4
CdSe (mp-2691) <1 1 0> <1 0 0> 0.015 109.0
TePb (mp-19717) <1 0 0> <0 1 0> 0.015 346.1
CdSe (mp-2691) <1 0 0> <0 1 0> 0.018 115.4
C (mp-48) <1 1 0> <0 1 0> 0.019 300.0
SiC (mp-11714) <1 0 1> <1 1 0> 0.019 129.1
GaN (mp-804) <0 0 1> <1 1 1> 0.022 241.4
GaSb (mp-1156) <1 1 0> <1 0 0> 0.025 109.0
Te2W (mp-22693) <0 1 0> <1 1 0> 0.027 215.2
SiC (mp-8062) <1 1 0> <1 0 0> 0.027 109.0
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.029 115.4
GaSb (mp-1156) <1 0 0> <0 1 0> 0.033 115.4
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.035 138.4
InAs (mp-20305) <1 0 0> <0 1 0> 0.039 115.4
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.041 344.2
PbSe (mp-2201) <1 1 0> <1 0 0> 0.046 109.0
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.051 115.4
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.053 109.0
C (mp-48) <0 0 1> <0 0 1> 0.057 175.2
Au (mp-81) <1 1 1> <1 0 0> 0.060 181.6
PbSe (mp-2201) <1 0 0> <0 1 0> 0.062 115.4
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.065 253.8
InAs (mp-20305) <1 1 0> <1 0 0> 0.066 109.0
Mg (mp-153) <1 0 1> <0 0 1> 0.067 131.4
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.067 131.4
C (mp-48) <1 1 1> <1 1 1> 0.068 338.0
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.087 346.1
LaF3 (mp-905) <1 0 0> <1 0 1> 0.091 212.1
AlN (mp-661) <1 1 0> <0 1 1> 0.092 190.9
Mg (mp-153) <1 1 1> <0 1 0> 0.097 300.0
CdS (mp-672) <1 1 1> <0 1 0> 0.106 207.7
Ag (mp-124) <1 1 0> <1 0 0> 0.111 72.6
Ag (mp-124) <1 1 1> <1 0 0> 0.115 181.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.117 372.4
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.123 276.9
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.123 138.4
AlN (mp-661) <1 0 0> <1 0 0> 0.131 109.0
ZrO2 (mp-2858) <1 1 -1> <0 1 1> 0.137 318.2
TiO2 (mp-390) <1 1 1> <0 1 0> 0.137 161.5
KTaO3 (mp-3614) <1 1 1> <0 1 1> 0.140 222.7
AlN (mp-661) <1 1 1> <0 0 1> 0.144 197.1
Fe2O3 (mp-24972) <1 0 0> <0 1 1> 0.149 286.3
LaF3 (mp-905) <1 1 0> <0 1 0> 0.159 92.3
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.170 346.1
C (mp-66) <1 0 0> <1 0 1> 0.175 127.2
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.183 169.7
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.185 253.8
ZnO (mp-2133) <1 0 0> <0 1 1> 0.188 190.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
204 107 127 0 0 0
107 201 110 0 0 0
127 110 195 0 0 0
0 0 0 69 0 0
0 0 0 0 51 0
0 0 0 0 0 74
Compliance Tensor Sij (10-12Pa-1)
8.9 -2.3 -4.5 0 0 0
-2.3 7.8 -2.9 0 0 0
-4.5 -2.9 9.7 0 0 0
0 0 0 14.6 0 0
0 0 0 0 19.4 0
0 0 0 0 0 13.5
Shear Modulus GV
56 GPa
Bulk Modulus KV
143 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
143 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
143 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Ge_d Pt
Final Energy/Atom
-5.8154 eV
Corrected Energy
-46.5228 eV
-46.5228 eV = -46.5228 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 2624
  • 76625
  • 637633
  • 659799
  • 52127

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)