material

NbCrN

ID:

mp-20133

DOI:

10.17188/1195278


Tags: Niobium chromium nitride (1/1/1)

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
-0.827 eV

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

Energy Above Hull / Atom
0.008 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
7.71 g/cm3

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

Decomposes To
NbN + Cr
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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

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]
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.004 232.4
Si (mp-149) <1 0 0> <0 0 1> 0.006 119.9
SiC (mp-7631) <1 1 0> <1 0 1> 0.009 243.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.009 119.9
Ni (mp-23) <1 1 1> <1 1 0> 0.010 63.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.028 83.0
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.031 225.5
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.053 156.8
C (mp-48) <0 0 1> <1 1 0> 0.086 31.9
TbScO3 (mp-31119) <1 0 0> <1 1 1> 0.087 232.4
MoSe2 (mp-1634) <1 1 0> <1 1 1> 0.089 265.6
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.094 95.7
Mg (mp-153) <1 0 1> <1 0 0> 0.101 112.7
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.103 316.7
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.108 157.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.119 157.8
AlN (mp-661) <1 1 0> <1 1 0> 0.132 191.3
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.135 212.1
Mg (mp-153) <1 1 1> <0 0 1> 0.142 119.9
KCl (mp-23193) <1 1 0> <1 0 1> 0.144 292.3
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.161 170.5
MoSe2 (mp-1634) <1 1 1> <1 1 1> 0.170 265.6
PbS (mp-21276) <1 1 0> <1 1 0> 0.179 255.1
SiC (mp-11714) <1 1 0> <1 0 1> 0.181 268.0
GaP (mp-2490) <1 0 0> <0 0 1> 0.184 119.9
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.195 194.9
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.197 316.7
DyScO3 (mp-31120) <1 0 0> <1 1 1> 0.198 232.4
AlN (mp-661) <0 0 1> <1 1 0> 0.206 223.2
C (mp-48) <1 1 0> <0 0 1> 0.217 166.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.220 112.7
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.230 73.8
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.246 97.4
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.270 248.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.271 45.1
Mg (mp-153) <1 1 0> <0 0 1> 0.275 285.9
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.277 316.7
KCl (mp-23193) <1 0 0> <0 0 1> 0.285 83.0
GaN (mp-804) <1 0 1> <1 0 0> 0.286 112.7
ZnSe (mp-1190) <1 1 0> <1 1 1> 0.289 232.4
GaAs (mp-2534) <1 1 0> <1 1 1> 0.307 232.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.315 119.9
Cu (mp-30) <1 1 1> <0 0 1> 0.322 202.9
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.338 322.8
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.339 193.7
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.350 267.4
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.350 332.0
GaN (mp-804) <0 0 1> <1 1 0> 0.354 63.8
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.355 119.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.365 127.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
526 241 136 0 0 0
241 526 136 0 0 0
136 136 467 0 0 0
0 0 0 116 0 0
0 0 0 0 116 0
0 0 0 0 0 257
Compliance Tensor Sij (10-12Pa-1)
2.5 -1 -0.4 0 0 0
-1 2.5 -0.4 0 0 0
-0.4 -0.4 2.4 0 0 0
0 0 0 8.7 0 0
0 0 0 0 8.7 0
0 0 0 0 0 3.9
Shear Modulus GV
165 GPa
Bulk Modulus KV
283 GPa
Shear Modulus GR
149 GPa
Bulk Modulus KR
277 GPa
Shear Modulus GVRH
157 GPa
Bulk Modulus KVRH
280 GPa
Elastic Anisotropy
0.53
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Cr_pv N
Final Energy/Atom
-10.0622 eV
Corrected Energy
-120.7464 eV
-120.7464 eV = -120.7464 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16496
  • 23779

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)