material

Co2N

ID:

mp-22631

DOI:

10.17188/1198839


Tags: Cobalt nitride (2/1)

Material Details

Final Magnetic Moment
0.001 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
-0.055 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
7.92 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
Pnnm [58]
Hall
-P 2 2n
Point Group
mmm
Crystal System
orthorhombic

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]
CsI (mp-614603) <1 1 0> <1 0 0> 0.010 175.3
KP(HO2)2 (mp-23959) <1 1 0> <1 0 1> 0.011 137.9
ZnO (mp-2133) <0 0 1> <0 1 0> 0.013 103.1
KP(HO2)2 (mp-23959) <0 1 0> <1 0 1> 0.014 229.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.014 48.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.017 97.5
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.020 73.1
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.023 175.3
Ag (mp-124) <1 0 0> <0 0 1> 0.023 207.1
Ni (mp-23) <1 1 0> <1 0 0> 0.023 155.9
KP(HO2)2 (mp-23959) <1 0 1> <1 0 1> 0.024 137.9
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.025 219.0
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.030 160.8
Al (mp-134) <1 0 0> <0 0 1> 0.031 48.7
WS2 (mp-224) <1 0 1> <0 1 0> 0.043 231.9
ZnO (mp-2133) <1 0 1> <1 1 1> 0.049 79.0
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.050 116.9
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.051 219.0
LiTaO3 (mp-3666) <1 1 1> <0 1 0> 0.052 128.9
LiNbO3 (mp-3731) <1 1 0> <0 1 0> 0.053 128.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.058 36.6
KCl (mp-23193) <1 0 0> <0 0 1> 0.058 121.8
GaSe (mp-1943) <1 0 1> <0 1 0> 0.059 206.2
Cu (mp-30) <1 0 0> <0 0 1> 0.064 158.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.064 73.1
GaP (mp-2490) <1 1 1> <1 1 0> 0.064 210.2
CdTe (mp-406) <1 1 1> <1 1 0> 0.067 303.6
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.067 210.2
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.068 93.4
InSb (mp-20012) <1 1 1> <1 1 0> 0.073 303.6
SiC (mp-11714) <0 0 1> <1 0 1> 0.082 114.9
Cu (mp-30) <1 1 0> <1 1 0> 0.085 93.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.086 229.8
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.086 124.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.090 73.1
SiC (mp-7631) <0 0 1> <1 0 1> 0.091 114.9
C (mp-48) <0 0 1> <0 0 1> 0.091 85.3
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.094 268.0
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.098 219.3
Al (mp-134) <1 1 1> <0 1 1> 0.098 141.9
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.105 121.8
MgO (mp-1265) <1 1 1> <1 1 0> 0.105 93.4
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.109 116.9
SiC (mp-8062) <1 1 1> <1 0 1> 0.112 229.8
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.113 270.6
SiC (mp-7631) <1 1 0> <1 0 1> 0.114 160.8
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.114 194.9
SiC (mp-11714) <1 1 0> <1 0 1> 0.119 160.8
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.123 77.3
LiNbO3 (mp-3731) <1 1 1> <0 1 0> 0.129 128.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
280 233 174 0 0 0
233 374 200 0 0 0
174 200 375 0 0 0
0 0 0 88 0 0
0 0 0 0 103 0
0 0 0 0 0 141
Compliance Tensor Sij (10-12Pa-1)
7.9 -4.2 -1.5 0 0 0
-4.2 5.9 -1.2 0 0 0
-1.5 -1.2 4 0 0 0
0 0 0 11.3 0 0
0 0 0 0 9.7 0
0 0 0 0 0 7.1
Shear Modulus GV
95 GPa
Bulk Modulus KV
249 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
240 GPa
Shear Modulus GVRH
88 GPa
Bulk Modulus KVRH
245 GPa
Elastic Anisotropy
0.82
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: N Co
Final Energy/Atom
-7.4457 eV
Corrected Energy
-44.6743 eV
-44.6743 eV = -44.6743 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 152812
  • 16894

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)