material

LiNi2Ge

ID:

mp-16349

DOI:

10.17188/1191831


Tags: Lithium nickel germanide (1/2/1)

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
-0.362 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
7.17 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • 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]
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.000 223.0
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.002 225.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.003 225.3
C (mp-48) <0 0 1> <1 0 0> 0.007 257.5
Al (mp-134) <1 1 1> <1 0 0> 0.008 225.3
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.008 160.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.009 223.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.009 64.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.010 289.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.011 32.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.011 223.0
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.012 32.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.012 182.1
TePb (mp-19717) <1 1 1> <1 1 1> 0.013 223.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.015 289.7
BN (mp-984) <1 0 1> <1 1 0> 0.015 182.1
Ni (mp-23) <1 0 0> <1 0 0> 0.016 160.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.021 32.2
CdS (mp-672) <1 0 0> <1 1 0> 0.024 318.6
NaCl (mp-22862) <1 1 0> <1 1 0> 0.024 45.5
NaCl (mp-22862) <1 1 1> <1 1 1> 0.025 55.7
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.026 318.6
CdS (mp-672) <0 0 1> <1 0 0> 0.026 321.8
C (mp-66) <1 0 0> <1 0 0> 0.027 64.4
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.028 225.3
ZnO (mp-2133) <1 1 0> <1 1 0> 0.029 91.0
GaN (mp-804) <0 0 1> <1 0 0> 0.029 160.9
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.039 160.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.044 96.6
Au (mp-81) <1 1 0> <1 1 0> 0.044 273.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.044 96.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.045 32.2
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.049 321.8
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.049 45.5
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.050 128.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.052 45.5
C (mp-48) <1 0 1> <1 0 0> 0.058 257.5
BN (mp-984) <0 0 1> <1 0 0> 0.058 193.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.060 289.7
ZnO (mp-2133) <1 1 1> <1 1 0> 0.062 318.6
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.064 32.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.065 96.6
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.066 136.5
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.069 96.6
Te2W (mp-22693) <0 1 1> <1 0 0> 0.071 289.7
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.073 167.2
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.077 257.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.078 128.7
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.081 334.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.083 193.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
140 129 129 0 -0 -0
129 140 129 0 0 0
129 129 140 0 0 0
0 0 0 98 0 0
-0 0 0 0 98 0
-0 0 0 0 0 98
Compliance Tensor Sij (10-12Pa-1)
62 -29.7 -29.7 0 0 0
-29.7 62 -29.7 0 0 0
-29.7 -29.7 62 0 0 0
0 0 0 10.2 0 0
0 0 0 0 10.2 0
0 0 0 0 0 10.2
Shear Modulus GV
61 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
19.18
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Li_sv Ni_pv Ge_d
Final Energy/Atom
-4.8836 eV
Corrected Energy
-19.5346 eV
-19.5346 eV = -19.5346 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53673

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)