Material:

CoC2N3

ID:

MMD-1937

Explore database:

Compounds with the same formula: CoC2N3 (2 entries 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

152

Hermann-Mauguin

P3_121

Hall

P 31 2"

Point group

32

Structure data:

Normalized formula

CoC2N3

The number of formula units per unit cell

3

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.0858

b (Å)

3.0858

c (Å)

21.9540

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

181.040

Density (g/cm3)

3.439

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

516.9 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: CoC2N3

2 entries 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

Ferromagnetic

Total magnetic moment

6.01 μB/cell

Averaged magnetic moment

0.33 μB/atom

Magnetic polarization, Js = μ0Ms

0.39 T (= 310.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 3a 0.000000 0.348239 0.666667 1.83 . .
2 Co 3a 0.348239 0.000000 0.333333 1.83 . .
3 Co 3a 0.651761 0.651761 0.000000 1.83 . .
4 C 6c 0.009382 0.330944 0.223083 0.00 . .
5 C 6c 0.321562 0.990618 0.889749 0.00 . .
6 C 6c 0.669056 0.678438 0.556416 0.00 . .
7 C 6c 0.990618 0.321562 0.110251 0.00 . .
8 C 6c 0.330944 0.009382 0.776917 0.00 . .
9 C 6c 0.678438 0.669056 0.443584 0.00 . .
10 N 3b 0.000000 0.313968 0.166667 0.02 . .
11 N 3b 0.313968 0.000000 0.833333 0.02 . .
12 N 3b 0.686032 0.686032 0.500000 0.02 . .
13 N 6c 0.015712 0.333876 0.278659 0.02 . .
14 N 6c 0.318165 0.984288 0.945326 0.02 . .
15 N 6c 0.666124 0.681835 0.611993 0.02 . .
16 N 6c 0.984288 0.318165 0.054674 0.02 . .
17 N 6c 0.333876 0.015712 0.721341 0.02 . .
18 N 6c 0.681835 0.666124 0.388007 0.02 . .
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 7.52 .
1 Co 3a 3 Co 3a 7.52 .
1 Co 3a 4 C 6c 9.74 .
1 Co 3a 5 C 6c 5.19 .
1 Co 3a 6 C 6c 3.00 .
1 Co 3a 7 C 6c 9.74 .
1 Co 3a 8 C 6c 3.00 .
1 Co 3a 9 C 6c 5.19 .
1 Co 3a 10 N 3b 10.98 .
1 Co 3a 11 N 3b 4.05 .
1 Co 3a 12 N 3b 4.05 .
1 Co 3a 13 N 6c 8.52 .
1 Co 3a 14 N 6c 6.35 .
1 Co 3a 15 N 6c 2.15 .
1 Co 3a 16 N 6c 8.52 .
1 Co 3a 17 N 6c 2.15 .
1 Co 3a 18 N 6c 6.35 .
2 Co 3a 3 Co 3a 7.52 .
2 Co 3a 4 C 6c 3.00 .
2 Co 3a 5 C 6c 9.74 .
2 Co 3a 6 C 6c 5.19 .
2 Co 3a 7 C 6c 5.19 .
2 Co 3a 8 C 6c 9.74 .
2 Co 3a 9 C 6c 3.00 .
2 Co 3a 10 N 3b 4.05 .
2 Co 3a 11 N 3b 10.98 .
2 Co 3a 12 N 3b 4.05 .
2 Co 3a 13 N 6c 2.15 .
2 Co 3a 14 N 6c 8.52 .
2 Co 3a 15 N 6c 6.35 .
2 Co 3a 16 N 6c 6.35 .
2 Co 3a 17 N 6c 8.52 .
2 Co 3a 18 N 6c 2.15 .
3 Co 3a 4 C 6c 5.19 .
3 Co 3a 5 C 6c 3.00 .
3 Co 3a 6 C 6c 9.74 .
3 Co 3a 7 C 6c 3.00 .
3 Co 3a 8 C 6c 5.19 .
3 Co 3a 9 C 6c 9.74 .
3 Co 3a 10 N 3b 4.05 .
3 Co 3a 11 N 3b 4.05 .
3 Co 3a 12 N 3b 10.98 .
3 Co 3a 13 N 6c 6.35 .
3 Co 3a 14 N 6c 2.15 .
3 Co 3a 15 N 6c 8.52 .
3 Co 3a 16 N 6c 2.15 .
3 Co 3a 17 N 6c 6.35 .
3 Co 3a 18 N 6c 8.52 .
4 C 6c 5 C 6c 7.52 .
4 C 6c 6 C 6c 7.52 .
4 C 6c 7 C 6c 2.48 .
4 C 6c 8 C 6c 9.94 .
4 C 6c 9 C 6c 5.15 .
4 C 6c 10 N 3b 1.24 .
4 C 6c 11 N 3b 8.72 .
4 C 6c 12 N 3b 6.32 .
4 C 6c 13 N 6c 1.22 .
4 C 6c 14 N 6c 6.34 .
4 C 6c 15 N 6c 8.71 .
4 C 6c 16 N 6c 3.70 .
4 C 6c 17 N 6c 11.07 .
4 C 6c 18 N 6c 4.03 .
5 C 6c 6 C 6c 7.52 .
5 C 6c 7 C 6c 5.15 .
5 C 6c 8 C 6c 2.48 .
5 C 6c 9 C 6c 9.94 .
5 C 6c 10 N 3b 6.32 .
5 C 6c 11 N 3b 1.24 .
5 C 6c 12 N 3b 8.72 .
5 C 6c 13 N 6c 8.71 .
5 C 6c 14 N 6c 1.22 .
5 C 6c 15 N 6c 6.34 .
5 C 6c 16 N 6c 4.03 .
5 C 6c 17 N 6c 3.70 .
5 C 6c 18 N 6c 11.07 .
6 C 6c 7 C 6c 9.94 .
6 C 6c 8 C 6c 5.15 .
6 C 6c 9 C 6c 2.48 .
6 C 6c 10 N 3b 8.72 .
6 C 6c 11 N 3b 6.32 .
6 C 6c 12 N 3b 1.24 .
6 C 6c 13 N 6c 6.34 .
6 C 6c 14 N 6c 8.71 .
6 C 6c 15 N 6c 1.22 .
6 C 6c 16 N 6c 11.07 .
6 C 6c 17 N 6c 4.03 .
6 C 6c 18 N 6c 3.70 .
7 C 6c 8 C 6c 7.52 .
7 C 6c 9 C 6c 7.52 .
7 C 6c 10 N 3b 1.24 .
7 C 6c 11 N 3b 6.32 .
7 C 6c 12 N 3b 8.72 .
7 C 6c 13 N 6c 3.70 .
7 C 6c 14 N 6c 4.03 .
7 C 6c 15 N 6c 11.07 .
7 C 6c 16 N 6c 1.22 .
7 C 6c 17 N 6c 8.71 .
7 C 6c 18 N 6c 6.34 .
8 C 6c 9 C 6c 7.52 .
8 C 6c 10 N 3b 8.72 .
8 C 6c 11 N 3b 1.24 .
8 C 6c 12 N 3b 6.32 .
8 C 6c 13 N 6c 11.07 .
8 C 6c 14 N 6c 3.70 .
8 C 6c 15 N 6c 4.03 .
8 C 6c 16 N 6c 6.34 .
8 C 6c 17 N 6c 1.22 .
8 C 6c 18 N 6c 8.71 .
9 C 6c 10 N 3b 6.32 .
9 C 6c 11 N 3b 8.72 .
9 C 6c 12 N 3b 1.24 .
9 C 6c 13 N 6c 4.03 .
9 C 6c 14 N 6c 11.07 .
9 C 6c 15 N 6c 3.70 .
9 C 6c 16 N 6c 8.71 .
9 C 6c 17 N 6c 6.34 .
9 C 6c 18 N 6c 1.22 .
10 N 3b 11 N 3b 7.51 .
10 N 3b 12 N 3b 7.51 .
10 N 3b 13 N 6c 2.46 .
10 N 3b 14 N 6c 5.16 .
10 N 3b 15 N 6c 9.92 .
10 N 3b 16 N 6c 2.46 .
10 N 3b 17 N 6c 9.92 .
10 N 3b 18 N 6c 5.16 .
11 N 3b 12 N 3b 7.51 .
11 N 3b 13 N 6c 9.92 .
11 N 3b 14 N 6c 2.46 .
11 N 3b 15 N 6c 5.16 .
11 N 3b 16 N 6c 5.16 .
11 N 3b 17 N 6c 2.46 .
11 N 3b 18 N 6c 9.92 .
12 N 3b 13 N 6c 5.16 .
12 N 3b 14 N 6c 9.92 .
12 N 3b 15 N 6c 2.46 .
12 N 3b 16 N 6c 9.92 .
12 N 3b 17 N 6c 5.16 .
12 N 3b 18 N 6c 2.46 .
13 N 6c 14 N 6c 7.52 .
13 N 6c 15 N 6c 7.52 .
13 N 6c 16 N 6c 4.92 .
13 N 6c 17 N 6c 9.87 .
13 N 6c 18 N 6c 2.99 .
14 N 6c 15 N 6c 7.52 .
14 N 6c 16 N 6c 2.99 .
14 N 6c 17 N 6c 4.92 .
14 N 6c 18 N 6c 9.87 .
15 N 6c 16 N 6c 9.87 .
15 N 6c 17 N 6c 2.99 .
15 N 6c 18 N 6c 4.92 .
16 N 6c 17 N 6c 7.52 .
16 N 6c 18 N 6c 7.52 .
17 N 6c 18 N 6c 7.52 .
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-1247301
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