material

CrN

ID:

mp-2132

DOI:

10.17188/1196741


Tags: Chromium vanadium nitride (1/1/2) Chromium nitride Chromium nitride - HT Carlsbergite Chromium nitride (1/1) - RS

Material Details

Final Magnetic Moment
2.498 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
-0.527 eV

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

Energy Above Hull / Atom
0.136 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
6.10 g/cm3

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

Decomposes To
CrN
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

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]
Ag (mp-124) <1 1 1> <1 1 1> 0.002 29.9
Ag (mp-124) <1 1 0> <1 1 0> 0.002 24.4
Ag (mp-124) <1 0 0> <1 0 0> 0.002 17.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.002 86.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.002 86.4
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.003 119.7
GaP (mp-2490) <1 1 1> <1 1 1> 0.004 209.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.005 220.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.005 155.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.005 311.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.007 155.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.016 138.3
GaSb (mp-1156) <1 1 0> <1 1 0> 0.017 220.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.017 155.5
SiC (mp-11714) <1 0 0> <1 1 0> 0.020 220.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.021 224.7
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.022 209.5
Au (mp-81) <1 1 1> <1 1 1> 0.027 29.9
Au (mp-81) <1 1 0> <1 1 0> 0.027 24.4
Au (mp-81) <1 0 0> <1 0 0> 0.028 17.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.031 220.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.032 155.5
C (mp-48) <1 0 1> <1 1 0> 0.038 317.7
GaTe (mp-542812) <1 0 1> <1 1 0> 0.040 97.8
Cu (mp-30) <1 1 1> <1 1 1> 0.048 89.8
Cu (mp-30) <1 1 0> <1 1 0> 0.048 73.3
Te2W (mp-22693) <0 1 1> <1 1 0> 0.049 293.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.052 121.0
Mg (mp-153) <1 0 1> <1 0 0> 0.059 207.4
SiC (mp-11714) <1 0 1> <1 0 0> 0.066 259.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.068 138.3
Si (mp-149) <1 1 1> <1 1 1> 0.072 209.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.072 155.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.077 86.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.078 209.5
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.085 311.1
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.087 220.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.089 224.7
GaN (mp-804) <1 1 1> <1 0 0> 0.091 276.5
TiO2 (mp-390) <1 0 0> <1 0 0> 0.099 259.2
SiC (mp-11714) <1 1 0> <1 1 0> 0.100 220.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.106 220.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.107 155.5
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.111 73.3
C (mp-66) <1 1 1> <1 1 1> 0.117 89.8
C (mp-66) <1 1 0> <1 1 0> 0.117 73.3
KCl (mp-23193) <1 1 1> <1 1 1> 0.119 209.5
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.121 155.5
BN (mp-984) <0 0 1> <1 1 0> 0.123 220.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.123 155.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
309 117 117 0 0 0
117 309 117 0 0 0
117 117 309 0 0 0
0 0 0 82 0 0
0 0 0 0 82 0
0 0 0 0 0 82
Compliance Tensor Sij (10-12Pa-1)
4.1 -1.1 -1.1 0 0 0
-1.1 4.1 -1.1 0 0 0
-1.1 -1.1 4.1 0 0 0
0 0 0 12.2 0 0
0 0 0 0 12.2 0
0 0 0 0 0 12.2
Shear Modulus GV
88 GPa
Bulk Modulus KV
181 GPa
Shear Modulus GR
87 GPa
Bulk Modulus KR
181 GPa
Shear Modulus GVRH
87 GPa
Bulk Modulus KVRH
181 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: N Cr_pv
Final Energy/Atom
-9.3226 eV
Corrected Energy
-18.6453 eV
-18.6453 eV = -18.6453 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 626337
  • 41827
  • 37412
  • 626341
  • 152809
  • 626339
  • 181080
  • 626364
  • 626334

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)