material

CoN

ID:

mp-448

DOI:

10.17188/1208181


Tags: Cobalt nitride Cobalt(III) nitride

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
-0.079 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
6.29 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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]
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 72.4
Ge (mp-32) <1 1 0> <1 1 0> 0.000 281.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 18.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.000 25.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.000 31.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.002 94.1
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.002 271.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.011 163.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.011 230.5
C (mp-48) <0 0 1> <1 0 0> 0.014 126.8
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.014 153.7
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.014 94.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.014 281.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.020 36.2
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.021 72.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.021 51.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.021 144.9
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.021 102.5
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.022 125.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.023 281.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.031 163.0
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.031 345.1
Mg (mp-153) <1 1 0> <1 1 0> 0.034 230.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.038 125.5
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.038 345.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.039 281.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.039 125.5
GaN (mp-804) <0 0 1> <1 1 0> 0.051 179.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.058 217.3
Te2W (mp-22693) <0 0 1> <1 0 0> 0.059 289.8
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.061 179.3
CdS (mp-672) <1 0 0> <1 0 0> 0.061 144.9
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.066 344.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.067 144.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.069 204.9
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.069 289.8
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.090 156.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.100 307.9
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.101 163.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.104 163.0
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.113 289.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.118 72.4
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.118 307.9
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.119 51.2
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.124 126.8
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.125 271.7
GaN (mp-804) <1 1 0> <1 1 0> 0.139 230.5
Al (mp-134) <1 0 0> <1 0 0> 0.139 144.9
Al (mp-134) <1 1 0> <1 1 0> 0.143 204.9
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.150 204.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
296 228 228 0 0 0
228 296 228 0 0 0
228 228 296 0 0 0
0 0 0 62 0 0
0 0 0 0 62 0
0 0 0 0 0 62
Compliance Tensor Sij (10-12Pa-1)
10.3 -4.5 -4.5 0 0 0
-4.5 10.3 -4.5 0 0 0
-4.5 -4.5 10.3 0 0 0
0 0 0 16.1 0 0
0 0 0 0 16.1 0
0 0 0 0 0 16.1
Shear Modulus GV
51 GPa
Bulk Modulus KV
251 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
251 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
251 GPa
Elastic Anisotropy
0.46
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: N Co
Final Energy/Atom
-7.6100 eV
Corrected Energy
-15.2201 eV
-15.2201 eV = -15.2201 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 79936
  • 161754

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)