material

NbGeRu2

ID:

mp-864669

DOI:

10.17188/1310095


Material Details

Final Magnetic Moment
0.698 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.268 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
10.11 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
NdGaO3 (mp-3196) <1 0 0> <1 0 0> -0.701 349.0
WS2 (mp-224) <1 0 0> <1 0 0> -0.621 271.5
MoS2 (mp-1434) <1 0 0> <1 0 0> -0.599 271.5
YVO4 (mp-19133) <1 1 0> <1 0 0> -0.340 193.9
MoS2 (mp-1434) <1 0 1> <1 0 0> -0.294 271.5
CdWO4 (mp-19387) <0 1 0> <1 0 0> -0.207 349.0
C (mp-48) <0 0 1> <1 0 0> -0.194 271.5
LiAlO2 (mp-3427) <1 1 0> <1 0 0> -0.159 232.7
ZrO2 (mp-2858) <1 1 -1> <1 0 0> -0.137 271.5
Te2W (mp-22693) <1 0 0> <1 0 0> -0.118 193.9
LiAlO2 (mp-3427) <1 0 0> <1 1 0> -0.109 164.5
Te2Mo (mp-602) <0 0 1> <1 0 0> -0.082 193.9
ZrO2 (mp-2858) <1 1 1> <1 0 0> -0.049 155.1
Te2W (mp-22693) <0 0 1> <1 1 0> -0.034 109.7
MgF2 (mp-1249) <1 0 0> <1 0 0> -0.034 116.3
AlN (mp-661) <0 0 1> <1 0 0> -0.029 271.5
MgF2 (mp-1249) <1 1 0> <1 1 0> -0.021 164.5
AlN (mp-661) <1 0 0> <1 0 0> -0.007 349.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.000 38.8
PbSe (mp-2201) <1 1 0> <1 1 0> 0.000 54.8
PbSe (mp-2201) <1 1 1> <1 1 1> 0.000 67.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.001 155.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.001 67.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.001 67.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.005 201.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.007 38.8
GaSb (mp-1156) <1 1 0> <1 1 0> 0.008 54.8
GaSb (mp-1156) <1 1 1> <1 1 1> 0.008 67.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.010 310.2
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.010 219.4
LiF (mp-1138) <1 1 1> <1 1 1> 0.012 201.5
BN (mp-984) <0 0 1> <1 1 1> 0.016 201.5
Ag (mp-124) <1 0 0> <1 0 0> 0.018 155.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.019 193.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.020 310.2
Ag (mp-124) <1 1 0> <1 1 0> 0.020 219.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.021 38.8
Cu (mp-30) <1 0 0> <1 1 0> 0.021 274.2
Ag (mp-124) <1 1 1> <1 1 1> 0.021 268.7
BN (mp-984) <1 1 0> <1 1 1> 0.023 67.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.024 54.8
CdSe (mp-2691) <1 1 1> <1 1 1> 0.025 67.2
WS2 (mp-224) <0 0 1> <1 0 0> 0.030 310.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.031 310.2
Mg (mp-153) <1 0 0> <1 1 0> 0.036 164.5
Te2W (mp-22693) <0 1 0> <1 1 1> 0.039 268.7
SiC (mp-11714) <0 0 1> <1 1 0> 0.042 164.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.050 310.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.051 349.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.052 193.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
144 266 266 0 -0 -0
266 144 266 0 -0 -0
266 266 144 0 -0 -0
0 0 0 44 -0 -0
-0 -0 -0 -0 44 0
-0 -0 -0 -0 0 44
Compliance Tensor Sij (10-12Pa-1)
-5 3.2 3.2 0 0 0
3.2 -5 3.2 0 0 0
3.2 3.2 -5 0 0 0
0 0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 23
Shear Modulus GV
2 GPa
Bulk Modulus KV
226 GPa
Shear Modulus GR
138 GPa
Bulk Modulus KR
226 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
226 GPa
Elastic Anisotropy
-4.94
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Ge_d Ru_pv
Final Energy/Atom
-8.5863 eV
Corrected Energy
-34.3451 eV
-34.3451 eV = -34.3451 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)