material

Ni3Ge

ID:

mp-21008

DOI:

10.17188/1196252


Tags: Aluminium germanium nickel (0.5/0.5/3) Nickel germanide (3/1) Germanium nickel (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
-0.292 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
9.01 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
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]
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.000 155.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.000 64.0
Si (mp-149) <1 1 1> <1 1 1> 0.000 155.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.002 54.3
SiC (mp-7631) <1 1 0> <1 1 0> 0.003 163.0
C (mp-66) <1 0 0> <1 0 0> 0.004 12.8
C (mp-66) <1 1 0> <1 1 0> 0.005 18.1
C (mp-66) <1 1 1> <1 1 1> 0.005 22.2
InP (mp-20351) <1 0 0> <1 0 0> 0.005 320.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.007 64.0
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.010 22.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.014 54.3
CdSe (mp-2691) <1 1 1> <1 1 1> 0.015 66.6
GaSe (mp-1943) <0 0 1> <1 1 1> 0.015 88.7
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.016 54.3
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.016 66.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.019 115.3
WS2 (mp-224) <1 0 1> <1 0 0> 0.020 230.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.024 54.3
InAs (mp-20305) <1 1 1> <1 1 1> 0.024 66.6
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.025 89.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.031 54.3
GaSb (mp-1156) <1 1 1> <1 1 1> 0.031 66.6
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.034 217.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.035 76.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.043 192.1
GaSe (mp-1943) <1 0 0> <1 0 0> 0.046 269.0
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.049 66.6
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.050 64.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.050 66.6
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.052 115.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.059 54.3
PbSe (mp-2201) <1 1 1> <1 1 1> 0.060 66.6
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.064 163.0
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.074 108.7
AlN (mp-661) <1 1 0> <1 1 0> 0.083 54.3
BN (mp-984) <1 1 1> <1 1 0> 0.083 271.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.092 163.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.093 64.0
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.094 54.3
ZnO (mp-2133) <1 1 1> <1 1 0> 0.094 126.8
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.097 144.9
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.099 230.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.114 320.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.117 64.0
SiC (mp-8062) <1 1 1> <1 0 0> 0.121 269.0
BN (mp-984) <1 0 1> <1 1 0> 0.122 163.0
CdS (mp-672) <1 0 0> <1 1 0> 0.125 199.3
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.130 288.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.132 115.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
253 135 135 0 0 0
135 253 135 0 0 0
135 135 253 0 0 0
0 0 0 107 0 0
0 0 0 0 107 0
0 0 0 0 0 107
Compliance Tensor Sij (10-12Pa-1)
6.3 -2.2 -2.2 0 0 0
-2.2 6.3 -2.2 0 0 0
-2.2 -2.2 6.3 0 0 0
0 0 0 9.3 0 0
0 0 0 0 9.3 0
0 0 0 0 0 9.3
Shear Modulus GV
88 GPa
Bulk Modulus KV
175 GPa
Shear Modulus GR
81 GPa
Bulk Modulus KR
175 GPa
Shear Modulus GVRH
84 GPa
Bulk Modulus KVRH
175 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Ge_d
Final Energy/Atom
-5.7804 eV
Corrected Energy
-23.1214 eV
-23.1214 eV = -23.1214 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 104162
  • 637356
  • 637358
  • 600112
  • 53745
  • 637362
  • 637364
  • 607999

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)