material

CoN

ID:

mp-1009078

DOI:

10.17188/1325399

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Cobalt nitride High pressure experimental phase

Material Details

Final Magnetic Moment
0.360 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
0.324 eV

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

Energy Above Hull / Atom
0.403 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
7.53 g/cm3

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

Decomposes To
CoN
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 ↑ ↓

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]
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.001 208.8
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.002 166.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.003 64.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.006 204.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.006 144.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.006 16.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.006 204.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.007 144.5
BN (mp-984) <1 0 1> <1 1 0> 0.009 181.7
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.013 295.2
Cu (mp-30) <1 1 0> <1 1 0> 0.017 204.4
C (mp-66) <1 0 0> <1 0 0> 0.024 64.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.026 90.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.037 181.7
CdS (mp-672) <1 1 1> <1 0 0> 0.042 208.8
TiO2 (mp-390) <1 0 0> <1 1 1> 0.043 111.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.047 204.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.048 144.5
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.052 240.9
NaCl (mp-22862) <1 1 0> <1 1 0> 0.060 45.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.061 32.1
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.063 194.7
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.073 321.2
AlN (mp-661) <0 0 1> <1 1 1> 0.074 111.3
BN (mp-984) <1 1 0> <1 0 0> 0.075 337.2
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.080 68.1
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.088 318.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.088 27.8
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.092 32.1
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.092 249.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.093 64.2
C (mp-48) <0 0 1> <1 1 1> 0.095 83.4
BN (mp-984) <1 0 0> <1 0 0> 0.101 96.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.106 194.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.111 27.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.112 22.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.113 16.1
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.119 55.6
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.120 208.8
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.122 272.5
Te2W (mp-22693) <0 1 0> <1 1 0> 0.123 272.5
SiC (mp-7631) <0 0 1> <1 0 0> 0.125 224.8
SiC (mp-11714) <0 0 1> <1 0 0> 0.128 224.8
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.139 256.9
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.142 55.6
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.144 45.4
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.165 113.6
ZnO (mp-2133) <1 0 0> <1 1 0> 0.171 159.0
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.181 204.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.181 128.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
398 258 258 0 0 0
258 398 258 0 0 0
258 258 398 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
5.1 -2 -2 0 0 0
-2 5.1 -2 0 0 0
-2 -2 5.1 0 0 0
0 0 0 19.8 0 0
0 0 0 0 19.8 0
0 0 0 0 0 19.8
Shear Modulus GV
58 GPa
Bulk Modulus KV
305 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
305 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
305 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.41

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.035 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
Mg6MnVO8 (mp-1031817) 0.0187 0.048 4
CaMg6CdO8 (mp-1031705) 0.0236 0.136 4
Mg6ZnCoO8 (mp-1032604) 0.0148 0.061 4
Mg6TiVO8 (mp-1031644) 0.0188 0.165 4
Mg6ZnCuO8 (mp-1032598) 0.0169 0.035 4
TiH (mp-1060435) 0.0000 0.046 2
USe (mp-911057) 0.0000 0.001 2
TcC (mp-1009876) 0.0000 0.649 2
TcC (mp-1009837) 0.0000 0.648 2
MgCd (mp-1039157) 0.0000 0.267 2
Sc (mp-1008681) 0.0000 0.720 1
Ca (mp-10683) 0.0000 0.419 1
C (mp-998866) 0.0000 2.754 1
Sb (mp-133) 0.0000 0.049 1
Na (mp-1093989) 0.0000 1.072 1
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: Co N
Final Energy/Atom
-7.2073 eV
Corrected Energy
-14.4146 eV
-14.4146 eV = -14.4146 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 184377
  • 236812
  • 236811
Submitted by
User remarks:
  • Cobalt nitride
  • High pressure experimental phase

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)