material

Ni2Ge

ID:

mp-1594

DOI:

10.17188/1191463


Tags: Germanium nickel (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
-0.276 eV

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

Energy Above Hull / Atom
0.031 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
8.87 g/cm3

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

Decomposes To
Ni3Ge + Ni5Ge3
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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]
LaF3 (mp-905) <0 0 1> <0 0 1> 0.001 181.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.002 167.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.002 167.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.002 223.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.004 265.6
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.005 125.8
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.007 61.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.010 55.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.010 265.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.017 181.7
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.021 99.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.021 163.7
Ag (mp-124) <1 0 0> <1 0 0> 0.026 225.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.026 265.9
Te2W (mp-22693) <0 0 1> <1 1 0> 0.029 177.2
SiO2 (mp-6930) <1 1 0> <1 1 1> 0.037 190.4
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.038 190.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.039 265.6
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.040 327.3
SiC (mp-11714) <1 1 1> <1 0 0> 0.041 163.7
TiO2 (mp-390) <1 0 1> <1 0 1> 0.043 198.2
Ni (mp-23) <1 0 0> <0 0 1> 0.045 97.9
Au (mp-81) <1 0 0> <1 0 0> 0.045 225.0
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.047 247.8
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.055 190.4
C (mp-66) <1 1 1> <1 1 0> 0.060 177.2
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.062 177.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.066 265.6
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.074 198.2
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.080 70.9
AlN (mp-661) <1 1 1> <1 1 1> 0.082 114.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.083 181.7
BN (mp-984) <0 0 1> <0 0 1> 0.087 167.8
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.089 223.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.097 181.7
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.103 114.3
SiC (mp-11714) <1 0 0> <1 0 1> 0.106 123.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.109 265.6
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.113 99.1
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.115 190.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.116 237.7
GaAs (mp-2534) <1 0 0> <1 0 1> 0.117 99.1
CdS (mp-672) <0 0 1> <0 0 1> 0.119 181.7
ZnO (mp-2133) <1 1 1> <1 0 0> 0.121 286.4
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.122 321.5
Mg (mp-153) <1 1 0> <1 1 1> 0.123 114.3
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.145 327.3
Ge (mp-32) <1 0 0> <1 0 1> 0.145 99.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.145 184.1
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.146 148.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
264 196 101 0 -0 0
196 264 101 0 -0 0
101 101 281 0 0 0
-0 0 0 35 0 0
-0 0 0 0 35 -0
0 0 0 0 -0 34
Compliance Tensor Sij (10-12Pa-1)
8.6 -6 -0.9 0 0 0
-6 8.6 -0.9 0 0 0
-0.9 -0.9 4.2 0 0 0
0 0 0 28.7 0 0
0 0 0 0 28.7 0
0 0 0 0 0 29.2
Shear Modulus GV
48 GPa
Bulk Modulus KV
178 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
176 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
177 GPa
Elastic Anisotropy
1.07
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Ge_d
Final Energy/Atom
-5.6683 eV
Corrected Energy
-34.0098 eV
-34.0098 eV = -34.0098 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 637346
  • 637339
  • 637363

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)