material

NbCr2

ID:

mp-548

DOI:

10.17188/1267323


Tags: Cromium niobium (2/1) Chromium niobium (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
-0.031 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
7.77 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
Fd3m [227]
Hall
F 4d 2 3 1d
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]
GaSb (mp-1156) <1 0 0> <1 0 0> 0.001 193.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.002 193.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.003 205.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.006 242.0
Mg (mp-153) <1 1 1> <1 0 0> 0.007 242.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.010 193.6
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.010 205.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.018 136.9
AlN (mp-661) <0 0 1> <1 0 0> 0.031 338.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.036 145.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.038 242.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.038 83.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.039 193.6
C (mp-48) <0 0 1> <1 0 0> 0.050 338.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.056 205.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.056 68.4
PbS (mp-21276) <1 1 1> <1 1 1> 0.056 251.5
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.056 83.8
ZnO (mp-2133) <1 1 0> <1 1 0> 0.085 273.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.091 96.8
Cu (mp-30) <1 1 0> <1 1 0> 0.092 205.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.106 193.6
Si (mp-149) <1 0 0> <1 0 0> 0.137 242.0
Al (mp-134) <1 1 0> <1 1 0> 0.137 68.4
Al (mp-134) <1 1 1> <1 1 1> 0.138 83.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.140 242.0
Au (mp-81) <1 1 0> <1 1 0> 0.140 273.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.148 242.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.156 193.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.185 193.6
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.198 145.2
CdS (mp-672) <1 0 0> <1 0 0> 0.212 145.2
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.248 167.7
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.261 167.7
Ag (mp-124) <1 1 0> <1 1 0> 0.295 273.8
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.301 273.8
Ni (mp-23) <1 0 0> <1 0 0> 0.315 48.4
Ni (mp-23) <1 1 0> <1 1 0> 0.321 68.4
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.321 167.7
Ni (mp-23) <1 1 1> <1 1 1> 0.322 83.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.325 242.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.338 242.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.348 290.4
SiC (mp-7631) <0 0 1> <1 0 0> 0.349 290.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.414 193.6
Ge (mp-32) <1 1 1> <1 0 0> 0.427 290.4
GaN (mp-804) <0 0 1> <1 0 0> 0.462 242.0
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.463 273.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.474 242.0
AlN (mp-661) <1 0 0> <1 1 1> 0.474 251.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
299 192 192 0 0 0
192 299 192 0 0 0
192 192 299 0 0 0
0 0 0 71 0 0
0 0 0 0 71 0
0 0 0 0 0 71
Compliance Tensor Sij (10-12Pa-1)
6.7 -2.6 -2.6 0 0 0
-2.6 6.7 -2.6 0 0 0
-2.6 -2.6 6.7 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Shear Modulus GV
64 GPa
Bulk Modulus KV
228 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
228 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
228 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Cr_pv Nb_pv
Final Energy/Atom
-9.8286 eV
Corrected Energy
-58.9715 eV
-58.9715 eV = -58.9715 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150658
  • 626375
  • 626378
  • 102795
  • 626381
  • 626387

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)