Material:

CoN

ID:

MMD-199

Explore database:

Compounds with the same formula: CoN (17 entries found)
Compounds with the same elements: Co-N (183 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

cubic

Space group number

216

Hermann-Mauguin

F-43m

Hall

F -4 2 3

Point group

3m

Structure data:

Normalized formula

CoN

The number of formula units per unit cell

4

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

2

Structure search

AGA search

Lattice parameters:

a (Å)

9.9610

b (Å)

2.9990

c (Å)

2.9820

α (deg.)

60.637

β (deg.)

88.919

γ (deg.)

97.491

Volume (Å3)

76.620

Density (g/cm3)

6.323

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

86.5 meV/atom

Formation energy above hull

86.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: CoN

17 entries found

Compounds with the same elements: Co-N

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4a 0.498940 0.016850 0.523440 -0.00 . .
2 N 4a 0.749150 0.516290 0.776460 -0.00 . .
3 N 4a 0.249190 0.512910 0.271350 -0.00 . .
4 N 4a 0.999060 0.014890 0.020680 -0.00 . .
5 Co 4c 0.436340 0.640000 0.213120 -0.00 . .
6 Co 4c 0.685910 0.139500 0.465550 -0.00 . .
7 Co 4c 0.936480 0.637460 0.709150 -0.00 . .
8 Co 4c 0.186230 0.135870 0.961240 0.00 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 N 4a 2 N 4a 2.99 .
1 N 4a 3 N 4a 2.98 .
1 N 4a 4 N 4a 5.17 .
1 N 4a 5 Co 4c 1.84 .
1 N 4a 6 Co 4c 1.84 .
1 N 4a 7 Co 4c 4.62 .
1 N 4a 8 Co 4c 3.48 .
2 N 4a 3 N 4a 5.16 .
2 N 4a 4 N 4a 2.99 .
2 N 4a 5 Co 4c 3.49 .
2 N 4a 6 Co 4c 1.84 .
2 N 4a 7 Co 4c 1.84 .
2 N 4a 8 Co 4c 4.62 .
3 N 4a 4 N 4a 3.00 .
3 N 4a 5 Co 4c 1.84 .
3 N 4a 6 Co 4c 4.61 .
3 N 4a 7 Co 4c 3.49 .
3 N 4a 8 Co 4c 1.84 .
4 N 4a 5 Co 4c 4.62 .
4 N 4a 6 Co 4c 3.50 .
4 N 4a 7 Co 4c 1.83 .
4 N 4a 8 Co 4c 1.84 .
5 Co 4c 6 Co 4c 2.99 .
5 Co 4c 7 Co 4c 5.17 .
5 Co 4c 8 Co 4c 2.99 .
6 Co 4c 7 Co 4c 3.00 .
6 Co 4c 8 Co 4c 5.16 .
7 Co 4c 8 Co 4c 2.99 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: