material

GePt2

ID:

mp-20061

DOI:

10.17188/1195221


Tags: Platinum germanide Platinum germanide (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
-0.354 eV

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

Energy Above Hull / Atom
0.032 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
16.17 g/cm3

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

Decomposes To
Ge2Pt3 + GePt3
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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

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]
CdSe (mp-2691) <1 1 0> <1 0 0> 0.004 218.3
Ag (mp-124) <1 1 1> <0 0 1> 0.006 119.6
GaSb (mp-1156) <1 1 0> <1 0 0> 0.008 218.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.009 159.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.010 119.6
GaN (mp-804) <1 1 0> <1 0 1> 0.014 233.4
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.016 315.4
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.018 218.3
PbSe (mp-2201) <1 1 0> <1 0 0> 0.022 218.3
WS2 (mp-224) <1 0 1> <1 1 1> 0.031 231.7
SiC (mp-11714) <1 1 0> <1 0 0> 0.032 218.3
Cu (mp-30) <1 1 1> <0 0 1> 0.033 159.5
SiC (mp-11714) <1 1 1> <1 0 0> 0.039 218.3
SiC (mp-8062) <1 1 0> <1 0 0> 0.039 218.3
TiO2 (mp-390) <1 1 1> <1 0 0> 0.040 218.3
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.043 218.3
Au (mp-81) <1 0 0> <1 1 0> 0.047 210.1
C (mp-66) <1 1 0> <1 0 0> 0.048 72.8
BN (mp-984) <1 1 0> <1 0 1> 0.054 233.4
Au (mp-81) <1 1 1> <0 0 1> 0.055 119.6
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.066 168.1
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.074 159.5
SiC (mp-11714) <1 0 0> <1 1 0> 0.075 126.1
AlN (mp-661) <1 1 0> <1 0 0> 0.077 218.3
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.078 218.3
InP (mp-20351) <1 1 0> <0 0 1> 0.085 199.4
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.085 279.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.088 291.1
AlN (mp-661) <0 0 1> <0 0 1> 0.089 159.5
TiO2 (mp-390) <0 0 1> <1 0 1> 0.094 186.7
InAs (mp-20305) <1 1 0> <1 0 0> 0.097 218.3
GaN (mp-804) <0 0 1> <1 0 0> 0.110 266.8
GaN (mp-804) <1 0 0> <1 0 0> 0.119 218.3
Ag (mp-124) <1 0 0> <1 1 0> 0.122 210.1
CdS (mp-672) <0 0 1> <1 1 0> 0.123 168.1
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.123 72.8
WS2 (mp-224) <0 0 1> <1 0 0> 0.130 266.8
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.131 266.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.134 168.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.135 159.5
Ge (mp-32) <1 1 1> <1 0 0> 0.137 291.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.144 159.5
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.144 233.4
Ge (mp-32) <1 0 0> <0 0 1> 0.144 199.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.148 159.5
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.154 279.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.155 126.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.159 199.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.164 199.4
CdS (mp-672) <1 0 0> <1 0 0> 0.165 145.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
212 171 161 0 0 0
171 212 161 0 0 0
161 161 191 0 0 0
0 0 0 63 0 0
0 0 0 0 63 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
16.5 -7.5 -7.7 0 0 0
-7.5 16.5 -7.7 0 0 0
-7.7 -7.7 18.2 0 0 0
0 0 0 15.8 0 0
0 0 0 0 15.8 0
0 0 0 0 0 47.9
Shear Modulus GV
38 GPa
Bulk Modulus KV
178 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
176 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
177 GPa
Elastic Anisotropy
1.72
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Ge_d Pt
Final Energy/Atom
-5.9320 eV
Corrected Energy
-53.3877 eV
-53.3877 eV = -53.3877 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 637640
  • 76141

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)