material

Nb3Ge

ID:

mp-1373

DOI:

10.17188/1189733


Tags: Germanium niobium (1/3) Niobium germanide (3/1)

Material Details

Final Magnetic Moment
-0.853 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
-0.256 eV

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

Energy Above Hull / Atom
0.057 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
8.39 g/cm3

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

Decomposes To
Nb + Nb5Ge3
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
Pm3n [223]
Hall
-P 4n 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]
Mg (mp-153) <1 1 1> <1 0 0> 0.009 241.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.011 139.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.013 151.9
TePb (mp-19717) <1 0 0> <1 0 0> 0.013 214.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.014 241.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.015 341.7
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.019 341.7
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.023 187.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.029 134.2
ZnO (mp-2133) <1 0 1> <1 0 0> 0.039 295.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.040 325.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.040 134.2
PbS (mp-21276) <1 1 1> <1 1 1> 0.046 186.0
Mg (mp-153) <0 0 1> <1 1 1> 0.046 139.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.046 151.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.047 325.5
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.048 187.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.054 241.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.055 107.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.056 341.7
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.060 325.5
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.063 214.8
InP (mp-20351) <1 1 1> <1 1 1> 0.080 186.0
InP (mp-20351) <1 1 0> <1 1 0> 0.081 151.9
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.082 214.8
BN (mp-984) <1 1 1> <1 1 0> 0.093 341.7
Si (mp-149) <1 0 0> <1 0 0> 0.098 241.6
BN (mp-984) <0 0 1> <1 0 0> 0.098 241.6
Si (mp-149) <1 1 0> <1 1 0> 0.102 341.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.102 227.8
LaF3 (mp-905) <1 0 0> <1 0 0> 0.107 53.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.108 241.6
LaF3 (mp-905) <1 1 0> <1 1 1> 0.109 93.0
C (mp-48) <0 0 1> <1 1 0> 0.109 189.9
Ge (mp-32) <1 0 0> <1 0 0> 0.110 134.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.111 341.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.125 139.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.127 139.5
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.127 325.5
C (mp-66) <1 0 0> <1 0 0> 0.128 214.8
GaN (mp-804) <0 0 1> <1 1 1> 0.131 186.0
CdS (mp-672) <0 0 1> <1 1 1> 0.134 46.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.154 75.9
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.156 303.8
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.157 107.4
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.160 186.0
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.163 151.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.171 241.6
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.172 341.7
Au (mp-81) <1 1 1> <1 1 0> 0.177 151.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
222 147 147 0 0 0
147 222 147 0 0 0
147 147 222 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
9.5 -3.8 -3.8 0 0 0
-3.8 9.5 -3.8 0 0 0
-3.8 -3.8 9.5 0 0 0
0 0 0 20.7 0 0
0 0 0 0 20.7 0
0 0 0 0 0 20.7
Shear Modulus GV
44 GPa
Bulk Modulus KV
172 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
172 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
172 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Ge_d Nb_pv
Final Energy/Atom
-8.9985 eV
Corrected Energy
-71.9882 eV
-71.9882 eV = -71.9882 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 637219
  • 637220
  • 637221
  • 637190
  • 637223
  • 637224
  • 637193
  • 637222
  • 637197
  • 26573
  • 637204
  • 53719
  • 637214

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)