Material:

CoCN

ID:

MMD-1892

Explore database:

Compounds with the same formula: CoCN (1 entry found)
Compounds with the same elements: Co-C-N (15 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

trigonal

Space group number

160

Hermann-Mauguin

R3m

Hall

R 3 -2"

Point group

3m

Structure data:

Normalized formula

CoCN

The number of formula units per unit cell

3

The total number of atoms per unit cell

9

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.8040

b (Å)

2.8040

c (Å)

10.8211

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

73.680

Density (g/cm3)

5.744

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

312.1 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: CoCN

1 entry found

Compounds with the same elements: Co-C-N

15 entries found

Binary compounds in Co-C system

2 entries found

Binary compounds in Co-N system

183 entries found

Binary compounds in C-N system

No 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 Co 3a 0.666667 0.333333 0.330828 -0.00 . .
2 Co 3a 0.333333 0.666667 0.664161 0.00 . .
3 Co 3a 0.000000 0.000000 0.997495 0.00 . .
4 C 3a 0.000000 0.000000 0.555122 -0.00 . .
5 C 3a 0.666667 0.333333 0.888455 -0.00 . .
6 C 3a 0.333333 0.666667 0.221789 -0.00 . .
7 N 3a 0.000000 0.000000 0.438166 0.00 . .
8 N 3a 0.666667 0.333333 0.771499 0.00 . .
9 N 3a 0.333333 0.666667 0.104832 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 Co 3a 2 Co 3a 3.95 .
1 Co 3a 3 Co 3a 3.95 .
1 Co 3a 4 C 3a 2.92 .
1 Co 3a 5 C 3a 4.79 .
1 Co 3a 6 C 3a 2.00 .
1 Co 3a 7 N 3a 1.99 .
1 Co 3a 8 N 3a 4.77 .
1 Co 3a 9 N 3a 2.93 .
2 Co 3a 3 Co 3a 3.95 .
2 Co 3a 4 C 3a 2.00 .
2 Co 3a 5 C 3a 2.92 .
2 Co 3a 6 C 3a 4.79 .
2 Co 3a 7 N 3a 2.93 .
2 Co 3a 8 N 3a 1.99 .
2 Co 3a 9 N 3a 4.77 .
3 Co 3a 4 C 3a 4.79 .
3 Co 3a 5 C 3a 2.00 .
3 Co 3a 6 C 3a 2.92 .
3 Co 3a 7 N 3a 4.77 .
3 Co 3a 8 N 3a 2.93 .
3 Co 3a 9 N 3a 1.99 .
4 C 3a 5 C 3a 3.95 .
4 C 3a 6 C 3a 3.95 .
4 C 3a 7 N 3a 1.27 .
4 C 3a 8 N 3a 2.85 .
4 C 3a 9 N 3a 5.13 .
5 C 3a 6 C 3a 3.95 .
5 C 3a 7 N 3a 5.13 .
5 C 3a 8 N 3a 1.27 .
5 C 3a 9 N 3a 2.85 .
6 C 3a 7 N 3a 2.85 .
6 C 3a 8 N 3a 5.13 .
6 C 3a 9 N 3a 1.27 .
7 N 3a 8 N 3a 3.95 .
7 N 3a 9 N 3a 3.95 .
8 N 3a 9 N 3a 3.95 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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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

Materials Project: mp-1245659
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