material

Ni2Ge
ID:

mp-17383
DOI:

10.17188/1192478

Tags: Nickel 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
NM
Formation Energy / Atom
-0.305 eV

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

Energy Above Hull / Atom
0.001 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
8.85 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 53743 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC†
* Topological insulator
† No Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
MgO (mp-1265) <1 0 0> <0 0 1> 0.001 235.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.002 156.9
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.008 111.5
BN (mp-984) <1 1 0> <0 1 0> 0.011 167.5
Fe2O3 (mp-24972) <1 0 1> <0 1 0> 0.011 223.4
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.015 251.3
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.023 196.2
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.024 84.0
CdS (mp-672) <1 1 0> <1 0 0> 0.024 148.7
Te2W (mp-22693) <1 1 0> <1 0 0> 0.025 111.5
Cu (mp-30) <1 1 0> <1 0 0> 0.026 37.2
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.026 139.5
Te2W (mp-22693) <0 0 1> <0 0 1> 0.028 176.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.031 137.3
ZrO2 (mp-2858) <0 1 1> <0 1 1> 0.041 273.0
GaSe (mp-1943) <1 0 0> <0 1 1> 0.042 68.2
Au (mp-81) <1 1 0> <1 0 0> 0.044 74.3
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.045 201.8
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.045 84.0
GaSe (mp-1943) <1 0 1> <0 0 1> 0.047 137.3
SiC (mp-11714) <1 0 0> <0 0 1> 0.050 156.9
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.052 176.6
SiC (mp-7631) <1 0 0> <0 0 1> 0.054 235.4
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 0> 0.054 148.7
TiO2 (mp-390) <1 0 0> <0 1 0> 0.056 111.7
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.064 98.1
BaF2 (mp-1029) <1 0 0> <0 1 1> 0.068 238.9
BN (mp-984) <1 0 0> <0 1 1> 0.069 136.5
AlN (mp-661) <1 0 1> <1 0 1> 0.069 126.1
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.070 325.4
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.070 46.5
InSb (mp-20012) <1 1 0> <0 1 0> 0.073 251.3
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.074 294.3
GaTe (mp-542812) <1 0 0> <0 0 1> 0.075 313.9
LaF3 (mp-905) <1 0 1> <1 1 0> 0.075 139.5
InP (mp-20351) <1 1 1> <1 1 0> 0.078 185.9
GaTe (mp-542812) <1 0 1> <0 1 0> 0.080 195.5
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.088 137.3
PbS (mp-21276) <1 1 1> <1 1 0> 0.089 185.9
CdTe (mp-406) <1 1 0> <0 1 0> 0.093 251.3
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.102 313.9
Ag (mp-124) <1 1 1> <1 0 0> 0.102 148.7
InP (mp-20351) <1 1 0> <1 0 0> 0.105 148.7
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.106 176.6
C (mp-48) <1 1 1> <0 1 0> 0.108 167.5
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.111 139.5
Ag (mp-124) <1 1 0> <1 0 0> 0.111 74.3
Cu (mp-30) <1 1 1> <0 0 1> 0.115 137.3
TeO2 (mp-2125) <1 0 1> <0 1 1> 0.115 307.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.117 353.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
196 125 133 0 0 0
125 264 144 0 0 0
133 144 272 0 0 0
0 0 0 35 0 0
0 0 0 0 38 0
0 0 0 0 0 40
Compliance Tensor Sij (10-12Pa-1)
8.6 -2.5 -2.9 0 0 0
-2.5 6.1 -2 0 0 0
-2.9 -2 6.2 0 0 0
0 0 0 28.2 0 0
0 0 0 0 26.3 0
0 0 0 0 0 25.3
Shear Modulus GV
45 GPa
Bulk Modulus KV
171 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
165 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
168 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiSn5Rh3 (mp-638141) 0.7462 0.000 3
Co(PdSe)2 (mp-12464) 0.7383 0.000 3
Co(TePd)2 (mp-12465) 0.7088 0.000 3
Fe(PdSe)2 (mp-12466) 0.7177 0.008 3
Co2Si (mp-628766) 0.2778 0.000 2
Co2Si (mp-19905) 0.2949 0.000 2
Mg2Au (mp-11250) 0.2858 0.037 2
GaPd2 (mp-1869) 0.2629 0.000 2
SiNi2 (mp-1118) 0.1295 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Ge_d
Final Energy/Atom
-5.6976 eV
Corrected Energy
-68.3710 eV
-68.3710 eV = -68.3710 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 53743
Submitted by
User remarks:
  • Nickel germanide (2/1)

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)