material

Cr2N
ID:

mp-8780
DOI:

10.17188/1312709

Tags: Chromium nitride (2/1)

Material Details

Final Magnetic Moment
0.012 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.514 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
6.72 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
P31m [162]
Hall
-P 3 2
Point Group
3m
Crystal System
trigonal

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
AlN (mp-661) <0 0 1> <0 0 1> 0.005 59.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.005 178.4
SiC (mp-11714) <1 1 1> <1 0 0> 0.036 274.3
Ag (mp-124) <1 0 0> <0 0 1> 0.053 138.8
GaTe (mp-542812) <1 0 0> <0 0 1> 0.054 178.4
Ni (mp-23) <1 1 1> <0 0 1> 0.054 257.7
TiO2 (mp-390) <1 0 1> <1 0 1> 0.055 318.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.056 182.7
Au (mp-81) <1 0 0> <0 0 1> 0.059 138.8
AlN (mp-661) <1 0 0> <1 1 1> 0.065 124.7
Al2O3 (mp-1143) <1 1 0> <1 1 0> 0.065 109.6
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.066 63.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.069 19.8
Mg (mp-153) <1 0 1> <1 0 0> 0.074 168.8
PbS (mp-21276) <1 0 0> <1 0 1> 0.079 144.8
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.093 289.5
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.112 274.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.114 232.1
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.118 158.6
WS2 (mp-224) <1 1 0> <1 0 0> 0.127 316.5
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.136 260.6
BN (mp-984) <1 1 0> <1 0 0> 0.156 168.8
TiO2 (mp-390) <1 1 1> <1 0 0> 0.163 274.3
SiC (mp-7631) <1 0 0> <1 1 1> 0.165 332.6
Al (mp-134) <1 1 1> <0 0 1> 0.168 257.7
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 0.172 166.3
BN (mp-984) <0 0 1> <1 1 0> 0.181 109.6
Te2W (mp-22693) <0 1 1> <1 0 0> 0.189 232.1
LaF3 (mp-905) <1 1 0> <0 0 1> 0.192 277.6
Cu (mp-30) <1 1 1> <1 0 1> 0.199 202.7
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.203 189.9
ZnO (mp-2133) <1 0 0> <1 1 1> 0.208 207.9
LiF (mp-1138) <1 1 0> <1 0 0> 0.215 189.9
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.229 291.0
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.234 168.8
Au (mp-81) <1 1 0> <0 0 1> 0.235 99.1
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.246 211.0
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.252 182.7
GaN (mp-804) <0 0 1> <0 0 1> 0.264 79.3
C (mp-48) <0 0 1> <1 0 1> 0.265 202.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.271 138.8
Ag (mp-124) <1 1 1> <1 1 1> 0.271 207.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.282 257.7
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.283 289.5
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.287 166.3
CdS (mp-672) <1 1 0> <1 0 0> 0.296 253.2
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.308 232.1
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.316 146.2
GaN (mp-804) <1 0 1> <1 0 0> 0.316 168.8
Ag (mp-124) <1 1 0> <0 0 1> 0.322 99.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
467 156 227 0 -13 0
156 467 227 0 13 0
227 227 411 0 0 0
0 0 0 159 0 13
-13 13 0 0 159 0
0 0 0 13 0 156
Compliance Tensor Sij (10-12Pa-1)
3 -0.3 -1.5 0 0.3 0
-0.3 3 -1.5 0 -0.3 0
-1.5 -1.5 4.1 0 0 0
0 0 0 6.3 0 -0.5
0.3 -0.3 0 0 6.3 0
0 0 0 -0.5 0 6.5
Shear Modulus GV
144 GPa
Bulk Modulus KV
285 GPa
Shear Modulus GR
136 GPa
Bulk Modulus KR
285 GPa
Shear Modulus GVRH
140 GPa
Bulk Modulus KVRH
285 GPa
Elastic Anisotropy
0.29
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2UCl6 (mp-676749) 0.0853 0.000 3
Li2NbF6 (mp-9752) 0.1072 0.030 3
Li2ZrF6 (mp-4002) 0.0532 0.000 3
Sr2CaI6 (mp-754710) 0.2080 0.041 3
UV2O6 (mp-25121) 0.1951 0.095 3
LiGaPdF6 (mp-9245) 0.4427 0.076 4
LiV2OF5 (mp-765048) 0.4321 0.176 4
Li2NbOF5 (mp-756639) 0.4281 0.010 4
LiMnFeF6 (mp-566418) 0.4046 0.000 4
LiTiMnF6 (mp-556715) 0.4049 0.027 4
Fe2N (mp-684744) 0.1853 0.150 2
W2C (mp-567397) 0.1667 0.083 2
Fe2N (mp-248) 0.1021 0.059 2
Nb2N (mp-1079585) 0.1627 0.000 2
Ta2N (mp-1079438) 0.1678 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cr_pv N
Final Energy/Atom
-9.6000 eV
Corrected Energy
-87.4828 eV
Uncorrected energy = -86.3998 eV Composition-based energy adjustment (-0.361 eV/atom x 3.0 atoms) = -1.0830 eV Corrected energy = -87.4828 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 67400
Submitted by
User remarks:
  • Chromium nitride (2/1)

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)