material

Ge2Pt

ID:

mp-1543

DOI:

10.17188/1191163


Tags: Germanium platinum (2/1) Platinum germanide (1/2)

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
-0.344 eV

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

Energy Above Hull / Atom
0.003 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
10.32 g/cm3

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

Decomposes To
Ge + Ge3Pt2
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
Pnnm [58]
Hall
-P 2 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]
Ni (mp-23) <1 1 1> <0 1 1> 0.004 128.0
TiO2 (mp-390) <1 0 1> <0 1 0> 0.014 318.7
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.024 168.7
CdS (mp-672) <1 0 1> <1 0 0> 0.025 293.7
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.025 281.6
Si (mp-149) <1 1 0> <0 1 0> 0.027 168.7
ZrO2 (mp-2858) <0 1 0> <1 1 1> 0.028 223.8
BN (mp-984) <0 0 1> <1 1 0> 0.032 82.4
Ga2O3 (mp-886) <0 1 0> <1 0 1> 0.037 284.5
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.040 56.2
AlN (mp-661) <1 0 0> <0 1 0> 0.055 93.7
Ag (mp-124) <1 1 0> <1 0 0> 0.056 73.4
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.065 179.0
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.068 93.7
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.072 131.2
KCl (mp-23193) <1 1 1> <0 1 0> 0.072 281.2
Te2W (mp-22693) <0 0 1> <1 0 0> 0.078 110.1
GaN (mp-804) <1 1 0> <0 1 1> 0.081 204.8
Au (mp-81) <1 1 0> <1 0 0> 0.082 73.4
Mg (mp-153) <1 1 0> <0 1 1> 0.083 204.8
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.084 318.7
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.085 330.4
Fe3O4 (mp-19306) <1 1 0> <0 1 1> 0.085 102.4
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.090 139.4
Ni (mp-23) <1 0 0> <1 0 1> 0.090 121.9
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.097 318.7
BaTiO3 (mp-5986) <1 1 1> <0 1 1> 0.098 256.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.104 123.7
InSb (mp-20012) <1 1 0> <1 1 0> 0.117 123.7
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.117 243.8
PbS (mp-21276) <1 1 0> <0 1 1> 0.121 51.2
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.128 226.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.133 139.4
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.145 243.7
YVO4 (mp-19133) <0 0 1> <1 1 1> 0.146 313.3
Cu (mp-30) <1 0 0> <1 1 1> 0.148 313.3
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.160 209.2
AlN (mp-661) <0 0 1> <0 1 0> 0.161 168.7
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.166 87.2
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.167 139.4
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.169 313.8
GaTe (mp-542812) <1 0 1> <1 0 0> 0.171 293.7
TbScO3 (mp-31119) <0 1 1> <0 1 0> 0.173 318.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.174 156.9
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.174 168.7
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.175 318.7
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.179 183.6
ZnO (mp-2133) <1 0 1> <0 0 1> 0.192 139.4
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.192 313.8
LiF (mp-1138) <1 1 1> <0 1 1> 0.199 256.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
207 110 83 0 0 0
110 220 68 0 0 0
83 68 134 0 0 0
0 0 0 29 0 0
0 0 0 0 72 0
0 0 0 0 0 75
Compliance Tensor Sij (10-12Pa-1)
7.7 -2.8 -3.4 0 0 0
-2.8 6.4 -1.5 0 0 0
-3.4 -1.5 10.3 0 0 0
0 0 0 34 0 0
0 0 0 0 13.9 0
0 0 0 0 0 13.3
Shear Modulus GV
55 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
110 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
115 GPa
Elastic Anisotropy
0.84
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
45
U Values
--
Pseudopotentials
VASP PAW: Ge_d Pt
Final Energy/Atom
-5.4437 eV
Corrected Energy
-32.6625 eV
-32.6625 eV = -32.6625 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43684
  • 637638

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)