Material:

Co(C2N3)2

ID:

MMD-1975

Explore database:

Compounds with the same formula: Co(C2N3)2 (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

orthorhombic

Space group number

58

Hermann-Mauguin

Pnnm

Hall

-P 2 2n

Point group

mmm

Structure data:

Normalized formula

Co(C2N3)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

22

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

6.0793

b (Å)

7.1472

c (Å)

7.3421

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

319.014

Density (g/cm3)

1.989

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

346.2 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: Co(C2N3)2

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

Ferromagnetic

Total magnetic moment

6.00 μB/cell

Averaged magnetic moment

0.27 μB/atom

Magnetic polarization, Js = μ0Ms

0.22 T (= 175.1 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 2a 0.500000 0.500000 0.500000 2.45 . .
2 Co 2a 0.000000 0.000000 0.000000 2.45 . .
3 C 8h 0.743488 0.155812 0.653812 0.00 . .
4 C 8h 0.243488 0.344188 0.846188 0.00 . .
5 C 8h 0.743488 0.155812 0.346188 0.00 . .
6 C 8h 0.243488 0.344188 0.153812 0.00 . .
7 C 8h 0.756512 0.655812 0.153812 0.00 . .
8 C 8h 0.256512 0.844188 0.346188 0.00 . .
9 C 8h 0.256512 0.844188 0.653812 0.00 . .
10 C 8h 0.756512 0.655812 0.846188 0.00 . .
11 N 4g 0.825327 0.728435 0.000000 0.03 . .
12 N 4g 0.325327 0.771565 0.500000 0.03 . .
13 N 4g 0.799520 0.098504 0.203650 0.03 . .
14 N 4g 0.299520 0.401496 0.296350 0.03 . .
15 N 8h 0.700480 0.598504 0.296350 0.03 . .
16 N 8h 0.200480 0.901496 0.203650 0.03 . .
17 N 8h 0.200480 0.901496 0.796350 0.03 . .
18 N 8h 0.700480 0.598504 0.703650 0.03 . .
19 N 8h 0.299520 0.401496 0.703650 0.03 . .
20 N 8h 0.799520 0.098504 0.796350 0.03 . .
21 N 8h 0.674673 0.228435 0.500000 0.03 . .
22 N 8h 0.174673 0.271565 0.000000 0.03 . .
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 2a 2 Co 2a 5.96 .
1 Co 2a 3 C 8h 3.09 .
1 Co 2a 4 C 8h 3.18 .
1 Co 2a 5 C 8h 3.09 .
1 Co 2a 6 C 8h 3.18 .
1 Co 2a 7 C 8h 3.18 .
1 Co 2a 8 C 8h 3.09 .
1 Co 2a 9 C 8h 3.09 .
1 Co 2a 10 C 8h 3.18 .
1 Co 2a 11 N 4g 4.48 .
1 Co 2a 12 N 4g 2.21 .
1 Co 2a 13 N 4g 4.04 .
1 Co 2a 14 N 4g 2.05 .
1 Co 2a 15 N 8h 2.05 .
1 Co 2a 16 N 8h 4.04 .
1 Co 2a 17 N 8h 4.04 .
1 Co 2a 18 N 8h 2.05 .
1 Co 2a 19 N 8h 2.05 .
1 Co 2a 20 N 8h 4.04 .
1 Co 2a 21 N 8h 2.21 .
1 Co 2a 22 N 8h 4.48 .
2 Co 2a 3 C 8h 3.18 .
2 Co 2a 4 C 8h 3.09 .
2 Co 2a 5 C 8h 3.18 .
2 Co 2a 6 C 8h 3.09 .
2 Co 2a 7 C 8h 3.09 .
2 Co 2a 8 C 8h 3.18 .
2 Co 2a 9 C 8h 3.18 .
2 Co 2a 10 C 8h 3.09 .
2 Co 2a 11 N 4g 2.21 .
2 Co 2a 12 N 4g 4.48 .
2 Co 2a 13 N 4g 2.05 .
2 Co 2a 14 N 4g 4.04 .
2 Co 2a 15 N 8h 4.04 .
2 Co 2a 16 N 8h 2.05 .
2 Co 2a 17 N 8h 2.05 .
2 Co 2a 18 N 8h 4.04 .
2 Co 2a 19 N 8h 4.04 .
2 Co 2a 20 N 8h 2.05 .
2 Co 2a 21 N 8h 4.48 .
2 Co 2a 22 N 8h 2.21 .
3 C 8h 4 C 8h 3.61 .
3 C 8h 5 C 8h 2.26 .
3 C 8h 6 C 8h 4.95 .
3 C 8h 7 C 8h 5.12 .
3 C 8h 8 C 8h 4.34 .
3 C 8h 9 C 8h 3.70 .
3 C 8h 10 C 8h 3.84 .
3 C 8h 11 N 4g 4.00 .
3 C 8h 12 N 4g 3.91 .
3 C 8h 13 N 4g 3.35 .
3 C 8h 14 N 4g 4.15 .
3 C 8h 15 N 8h 4.12 .
3 C 8h 16 N 8h 4.68 .
3 C 8h 17 N 8h 3.48 .
3 C 8h 18 N 8h 3.20 .
3 C 8h 19 N 8h 3.24 .
3 C 8h 20 N 8h 1.17 .
3 C 8h 21 N 8h 1.31 .
3 C 8h 22 N 8h 3.74 .
4 C 8h 5 C 8h 4.95 .
4 C 8h 6 C 8h 2.26 .
4 C 8h 7 C 8h 4.34 .
4 C 8h 8 C 8h 5.12 .
4 C 8h 9 C 8h 3.84 .
4 C 8h 10 C 8h 3.70 .
4 C 8h 11 N 4g 3.91 .
4 C 8h 12 N 4g 4.00 .
4 C 8h 13 N 4g 4.15 .
4 C 8h 14 N 4g 3.35 .
4 C 8h 15 N 8h 4.68 .
4 C 8h 16 N 8h 4.12 .
4 C 8h 17 N 8h 3.20 .
4 C 8h 18 N 8h 3.48 .
4 C 8h 19 N 8h 1.17 .
4 C 8h 20 N 8h 3.24 .
4 C 8h 21 N 8h 3.74 .
4 C 8h 22 N 8h 1.31 .
5 C 8h 6 C 8h 3.61 .
5 C 8h 7 C 8h 3.84 .
5 C 8h 8 C 8h 3.70 .
5 C 8h 9 C 8h 4.34 .
5 C 8h 10 C 8h 5.12 .
5 C 8h 11 N 4g 4.00 .
5 C 8h 12 N 4g 3.91 .
5 C 8h 13 N 4g 1.17 .
5 C 8h 14 N 4g 3.24 .
5 C 8h 15 N 8h 3.20 .
5 C 8h 16 N 8h 3.48 .
5 C 8h 17 N 8h 4.68 .
5 C 8h 18 N 8h 4.12 .
5 C 8h 19 N 8h 4.15 .
5 C 8h 20 N 8h 3.35 .
5 C 8h 21 N 8h 1.31 .
5 C 8h 22 N 8h 3.74 .
6 C 8h 7 C 8h 3.70 .
6 C 8h 8 C 8h 3.84 .
6 C 8h 9 C 8h 5.12 .
6 C 8h 10 C 8h 4.34 .
6 C 8h 11 N 4g 3.91 .
6 C 8h 12 N 4g 4.00 .
6 C 8h 13 N 4g 3.24 .
6 C 8h 14 N 4g 1.17 .
6 C 8h 15 N 8h 3.48 .
6 C 8h 16 N 8h 3.20 .
6 C 8h 17 N 8h 4.12 .
6 C 8h 18 N 8h 4.68 .
6 C 8h 19 N 8h 3.35 .
6 C 8h 20 N 8h 4.15 .
6 C 8h 21 N 8h 3.74 .
6 C 8h 22 N 8h 1.31 .
7 C 8h 8 C 8h 3.61 .
7 C 8h 9 C 8h 4.95 .
7 C 8h 10 C 8h 2.26 .
7 C 8h 11 N 4g 1.31 .
7 C 8h 12 N 4g 3.74 .
7 C 8h 13 N 4g 3.20 .
7 C 8h 14 N 4g 3.48 .
7 C 8h 15 N 8h 1.17 .
7 C 8h 16 N 8h 3.24 .
7 C 8h 17 N 8h 4.15 .
7 C 8h 18 N 8h 3.35 .
7 C 8h 19 N 8h 4.68 .
7 C 8h 20 N 8h 4.12 .
7 C 8h 21 N 8h 4.00 .
7 C 8h 22 N 8h 3.91 .
8 C 8h 9 C 8h 2.26 .
8 C 8h 10 C 8h 4.95 .
8 C 8h 11 N 4g 3.74 .
8 C 8h 12 N 4g 1.31 .
8 C 8h 13 N 4g 3.48 .
8 C 8h 14 N 4g 3.20 .
8 C 8h 15 N 8h 3.24 .
8 C 8h 16 N 8h 1.17 .
8 C 8h 17 N 8h 3.35 .
8 C 8h 18 N 8h 4.15 .
8 C 8h 19 N 8h 4.12 .
8 C 8h 20 N 8h 4.68 .
8 C 8h 21 N 8h 3.91 .
8 C 8h 22 N 8h 4.00 .
9 C 8h 10 C 8h 3.61 .
9 C 8h 11 N 4g 3.74 .
9 C 8h 12 N 4g 1.31 .
9 C 8h 13 N 4g 4.68 .
9 C 8h 14 N 4g 4.12 .
9 C 8h 15 N 8h 4.15 .
9 C 8h 16 N 8h 3.35 .
9 C 8h 17 N 8h 1.17 .
9 C 8h 18 N 8h 3.24 .
9 C 8h 19 N 8h 3.20 .
9 C 8h 20 N 8h 3.48 .
9 C 8h 21 N 8h 3.91 .
9 C 8h 22 N 8h 4.00 .
10 C 8h 11 N 4g 1.31 .
10 C 8h 12 N 4g 3.74 .
10 C 8h 13 N 4g 4.12 .
10 C 8h 14 N 4g 4.68 .
10 C 8h 15 N 8h 3.35 .
10 C 8h 16 N 8h 4.15 .
10 C 8h 17 N 8h 3.24 .
10 C 8h 18 N 8h 1.17 .
10 C 8h 19 N 8h 3.48 .
10 C 8h 20 N 8h 3.20 .
10 C 8h 21 N 8h 4.00 .
10 C 8h 22 N 8h 3.91 .
11 N 4g 12 N 4g 4.78 .
11 N 4g 13 N 4g 3.04 .
11 N 4g 14 N 4g 4.30 .
11 N 4g 15 N 8h 2.48 .
11 N 4g 16 N 8h 2.99 .
11 N 4g 17 N 8h 2.99 .
11 N 4g 18 N 8h 2.48 .
11 N 4g 19 N 8h 4.30 .
11 N 4g 20 N 8h 3.04 .
11 N 4g 21 N 8h 5.20 .
11 N 4g 22 N 8h 3.90 .
12 N 4g 13 N 4g 4.30 .
12 N 4g 14 N 4g 3.04 .
12 N 4g 15 N 8h 2.99 .
12 N 4g 16 N 8h 2.48 .
12 N 4g 17 N 8h 2.48 .
12 N 4g 18 N 8h 2.99 .
12 N 4g 19 N 8h 3.04 .
12 N 4g 20 N 8h 4.30 .
12 N 4g 21 N 8h 3.90 .
12 N 4g 22 N 8h 5.20 .
13 N 4g 14 N 4g 3.79 .
13 N 4g 15 N 8h 3.69 .
13 N 4g 16 N 8h 2.82 .
13 N 4g 17 N 8h 4.11 .
13 N 4g 18 N 8h 5.16 .
13 N 4g 19 N 8h 5.24 .
13 N 4g 20 N 8h 2.99 .
13 N 4g 21 N 8h 2.48 .
13 N 4g 22 N 8h 2.99 .
14 N 4g 15 N 8h 2.82 .
14 N 4g 16 N 8h 3.69 .
14 N 4g 17 N 8h 5.16 .
14 N 4g 18 N 8h 4.11 .
14 N 4g 19 N 8h 2.99 .
14 N 4g 20 N 8h 5.24 .
14 N 4g 21 N 8h 2.99 .
14 N 4g 22 N 8h 2.48 .
15 N 8h 16 N 8h 3.79 .
15 N 8h 17 N 8h 5.24 .
15 N 8h 18 N 8h 2.99 .
15 N 8h 19 N 8h 4.11 .
15 N 8h 20 N 8h 5.16 .
15 N 8h 21 N 8h 3.04 .
15 N 8h 22 N 8h 4.30 .
16 N 8h 17 N 8h 2.99 .
16 N 8h 18 N 8h 5.24 .
16 N 8h 19 N 8h 5.16 .
16 N 8h 20 N 8h 4.11 .
16 N 8h 21 N 8h 4.30 .
16 N 8h 22 N 8h 3.04 .
17 N 8h 18 N 8h 3.79 .
17 N 8h 19 N 8h 3.69 .
17 N 8h 20 N 8h 2.82 .
17 N 8h 21 N 8h 4.30 .
17 N 8h 22 N 8h 3.04 .
18 N 8h 19 N 8h 2.82 .
18 N 8h 20 N 8h 3.69 .
18 N 8h 21 N 8h 3.04 .
18 N 8h 22 N 8h 4.30 .
19 N 8h 20 N 8h 3.79 .
19 N 8h 21 N 8h 2.99 .
19 N 8h 22 N 8h 2.48 .
20 N 8h 21 N 8h 2.48 .
20 N 8h 22 N 8h 2.99 .
21 N 8h 22 N 8h 4.78 .
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-22403
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