material

NbGe2

ID:

mp-363

DOI:

10.17188/1207160


Tags: Niobium germanide (1/2)

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
-0.339 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
7.97 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
P6222 [180]
Hall
P 62 2c (0 0 1)
Point Group
622
Crystal System
hexagonal

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]
KCl (mp-23193) <1 1 1> <0 0 1> 0.002 283.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.003 283.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.003 283.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.006 21.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.012 283.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.016 65.3
BN (mp-984) <0 0 1> <0 0 1> 0.018 21.8
AlN (mp-661) <1 1 0> <1 0 1> 0.018 81.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.020 261.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.020 87.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.024 195.9
InAs (mp-20305) <1 0 0> <1 1 1> 0.062 189.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.064 261.2
CdS (mp-672) <1 1 0> <1 1 0> 0.066 297.0
CdS (mp-672) <1 0 0> <1 0 0> 0.066 171.5
BN (mp-984) <1 0 1> <0 0 1> 0.069 239.4
ZnTe (mp-2176) <1 0 0> <1 1 1> 0.075 189.8
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.080 195.9
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.086 237.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.098 152.4
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.100 152.4
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.105 87.1
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.137 274.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.157 65.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.159 274.4
LiF (mp-1138) <1 0 0> <1 1 1> 0.175 253.1
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.177 178.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.180 274.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.183 65.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.186 87.1
SiC (mp-11714) <1 1 0> <1 0 1> 0.188 162.5
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.190 195.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.205 261.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.209 21.8
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.213 308.7
SiC (mp-8062) <1 1 0> <0 0 1> 0.217 108.8
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.220 283.0
GaN (mp-804) <1 0 0> <1 0 1> 0.222 203.1
Al (mp-134) <1 0 0> <1 0 0> 0.226 274.4
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.226 162.5
C (mp-66) <1 1 1> <0 0 1> 0.241 21.8
LiF (mp-1138) <1 1 0> <1 0 1> 0.250 284.4
CdSe (mp-2691) <1 0 0> <1 1 1> 0.276 189.8
Ge (mp-32) <1 1 0> <1 0 1> 0.288 284.4
GaN (mp-804) <0 0 1> <0 0 1> 0.293 283.0
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.307 203.1
BN (mp-984) <1 0 0> <0 0 1> 0.318 152.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.324 152.4
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.328 283.0
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.332 348.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
265 66 67 0 0 0
66 265 67 0 0 0
67 67 361 0 0 0
0 0 0 100 0 0
0 0 0 0 100 0
0 0 0 0 0 99
Compliance Tensor Sij (10-12Pa-1)
4.1 -0.9 -0.6 0 0 0
-0.9 4.1 -0.6 0 0 0
-0.6 -0.6 3 0 0 0
0 0 0 10 0 0
0 0 0 0 10 0
0 0 0 0 0 10.1
Shear Modulus GV
106 GPa
Bulk Modulus KV
144 GPa
Shear Modulus GR
104 GPa
Bulk Modulus KR
141 GPa
Shear Modulus GVRH
105 GPa
Bulk Modulus KVRH
142 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Ge_d Nb_pv
Final Energy/Atom
-6.7924 eV
Corrected Energy
-61.1313 eV
-61.1313 eV = -61.1313 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 637217
  • 77315
  • 26572
  • 637199
  • 16503
  • 637208

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)