Material:

Co2(CN2)3

ID:

MMD-1930

Explore database:

Compounds with the same formula: Co2(CN2)3 (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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Co2(CN2)3

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

6

Structure search

MP

Lattice parameters:

a (Å)

15.8509

b (Å)

2.9729

c (Å)

5.0248

α (deg.)

90.000

β (deg.)

100.397

γ (deg.)

90.000

Volume (Å3)

232.893

Density (g/cm3)

3.393

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

342.5 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: Co2(CN2)3

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

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 4i 0.828933 0.000000 0.646962 0.00 . .
2 Co 4i 0.671067 0.500000 0.353038 0.00 . .
3 Co 4i 0.328933 0.500000 0.646962 0.00 . .
4 Co 4i 0.171067 0.000000 0.353038 0.00 . .
5 C 4i 0.675692 0.000000 0.848088 -0.00 . .
6 C 4i 0.824308 0.500000 0.151912 -0.00 . .
7 C 4i 0.000000 0.000000 0.500000 0.00 . .
8 C 4i 0.175692 0.500000 0.848088 -0.00 . .
9 C 2c 0.324308 0.000000 0.151912 -0.00 . .
10 C 2c 0.500000 0.500000 0.500000 0.00 . .
11 N 4i 0.837794 0.500000 0.922932 0.00 . .
12 N 4i 0.662206 0.000000 0.077068 0.00 . .
13 N 4i 0.800706 0.500000 0.380509 0.00 . .
14 N 4i 0.699294 0.000000 0.619491 0.00 . .
15 N 4i 0.945570 0.000000 0.646064 -0.00 . .
16 N 4i 0.554430 0.500000 0.353936 -0.00 . .
17 N 4i 0.337794 0.000000 0.922932 0.00 . .
18 N 4i 0.162206 0.500000 0.077068 0.00 . .
19 N 4i 0.300706 0.000000 0.380509 0.00 . .
20 N 4i 0.199294 0.500000 0.619491 0.00 . .
21 N 4i 0.445570 0.500000 0.646064 -0.00 . .
22 N 4i 0.054430 0.000000 0.353936 -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 4i 2 Co 4i 3.05 .
1 Co 4i 3 Co 4i 8.06 .
1 Co 4i 4 Co 4i 5.87 .
1 Co 4i 5 C 4i 2.79 .
1 Co 4i 6 C 4i 2.89 .
1 Co 4i 7 C 4i 2.94 .
1 Co 4i 8 C 4i 5.61 .
1 Co 4i 9 C 2c 7.80 .
1 Co 4i 10 C 2c 5.34 .
1 Co 4i 11 N 4i 2.02 .
1 Co 4i 12 N 4i 3.53 .
1 Co 4i 13 N 4i 2.00 .
1 Co 4i 14 N 4i 2.03 .
1 Co 4i 15 N 4i 1.85 .
1 Co 4i 16 N 4i 4.58 .
1 Co 4i 17 N 4i 7.93 .
1 Co 4i 18 N 4i 5.54 .
1 Co 4i 19 N 4i 7.72 .
1 Co 4i 20 N 4i 6.08 .
1 Co 4i 21 N 4i 6.26 .
1 Co 4i 22 N 4i 4.10 .
2 Co 4i 3 Co 4i 5.87 .
2 Co 4i 4 Co 4i 8.06 .
2 Co 4i 5 C 4i 2.89 .
2 Co 4i 6 C 4i 2.79 .
2 Co 4i 7 C 4i 5.34 .
2 Co 4i 8 C 4i 7.80 .
2 Co 4i 9 C 2c 5.61 .
2 Co 4i 10 C 2c 2.94 .
2 Co 4i 11 N 4i 3.53 .
2 Co 4i 12 N 4i 2.02 .
2 Co 4i 13 N 4i 2.03 .
2 Co 4i 14 N 4i 2.00 .
2 Co 4i 15 N 4i 4.58 .
2 Co 4i 16 N 4i 1.85 .
2 Co 4i 17 N 4i 5.54 .
2 Co 4i 18 N 4i 7.93 .
2 Co 4i 19 N 4i 6.08 .
2 Co 4i 20 N 4i 7.72 .
2 Co 4i 21 N 4i 4.10 .
2 Co 4i 22 N 4i 6.26 .
3 Co 4i 4 Co 4i 3.05 .
3 Co 4i 5 C 4i 5.61 .
3 Co 4i 6 C 4i 7.80 .
3 Co 4i 7 C 4i 5.34 .
3 Co 4i 8 C 4i 2.79 .
3 Co 4i 9 C 2c 2.89 .
3 Co 4i 10 C 2c 2.94 .
3 Co 4i 11 N 4i 7.93 .
3 Co 4i 12 N 4i 5.54 .
3 Co 4i 13 N 4i 7.72 .
3 Co 4i 14 N 4i 6.08 .
3 Co 4i 15 N 4i 6.26 .
3 Co 4i 16 N 4i 4.10 .
3 Co 4i 17 N 4i 2.02 .
3 Co 4i 18 N 4i 3.53 .
3 Co 4i 19 N 4i 2.00 .
3 Co 4i 20 N 4i 2.03 .
3 Co 4i 21 N 4i 1.85 .
3 Co 4i 22 N 4i 4.58 .
4 Co 4i 5 C 4i 7.80 .
4 Co 4i 6 C 4i 5.61 .
4 Co 4i 7 C 4i 2.94 .
4 Co 4i 8 C 4i 2.89 .
4 Co 4i 9 C 2c 2.79 .
4 Co 4i 10 C 2c 5.34 .
4 Co 4i 11 N 4i 5.54 .
4 Co 4i 12 N 4i 7.93 .
4 Co 4i 13 N 4i 6.08 .
4 Co 4i 14 N 4i 7.72 .
4 Co 4i 15 N 4i 4.10 .
4 Co 4i 16 N 4i 6.26 .
4 Co 4i 17 N 4i 3.53 .
4 Co 4i 18 N 4i 2.02 .
4 Co 4i 19 N 4i 2.03 .
4 Co 4i 20 N 4i 2.00 .
4 Co 4i 21 N 4i 4.58 .
4 Co 4i 22 N 4i 1.85 .
5 C 4i 6 C 4i 2.97 .
5 C 4i 7 C 4i 5.57 .
5 C 4i 8 C 4i 8.06 .
5 C 4i 9 C 2c 6.02 .
5 C 4i 10 C 2c 3.36 .
5 C 4i 11 N 4i 2.93 .
5 C 4i 12 N 4i 1.21 .
5 C 4i 13 N 4i 3.37 .
5 C 4i 14 N 4i 1.27 .
5 C 4i 15 N 4i 4.57 .
5 C 4i 16 N 4i 3.22 .
5 C 4i 17 N 4i 5.44 .
5 C 4i 18 N 4i 7.73 .
5 C 4i 19 N 4i 5.98 .
5 C 4i 20 N 4i 7.58 .
5 C 4i 21 N 4i 3.90 .
5 C 4i 22 N 4i 6.08 .
6 C 4i 7 C 4i 3.36 .
6 C 4i 8 C 4i 6.02 .
6 C 4i 9 C 2c 8.06 .
6 C 4i 10 C 2c 5.57 .
6 C 4i 11 N 4i 1.21 .
6 C 4i 12 N 4i 2.93 .
6 C 4i 13 N 4i 1.27 .
6 C 4i 14 N 4i 3.37 .
6 C 4i 15 N 4i 3.22 .
6 C 4i 16 N 4i 4.57 .
6 C 4i 17 N 4i 7.73 .
6 C 4i 18 N 4i 5.44 .
6 C 4i 19 N 4i 7.58 .
6 C 4i 20 N 4i 5.98 .
6 C 4i 21 N 4i 6.08 .
6 C 4i 22 N 4i 3.90 .
7 C 4i 8 C 4i 3.36 .
7 C 4i 9 C 2c 5.57 .
7 C 4i 10 C 2c 8.06 .
7 C 4i 11 N 4i 3.81 .
7 C 4i 12 N 4i 5.39 .
7 C 4i 13 N 4i 3.44 .
7 C 4i 14 N 4i 4.91 .
7 C 4i 15 N 4i 1.23 .
7 C 4i 16 N 4i 7.12 .
7 C 4i 17 N 4i 5.39 .
7 C 4i 18 N 4i 3.81 .
7 C 4i 19 N 4i 4.91 .
7 C 4i 20 N 4i 3.44 .
7 C 4i 21 N 4i 7.12 .
7 C 4i 22 N 4i 1.23 .
8 C 4i 9 C 2c 2.97 .
8 C 4i 10 C 2c 5.57 .
8 C 4i 11 N 4i 5.44 .
8 C 4i 12 N 4i 7.73 .
8 C 4i 13 N 4i 5.98 .
8 C 4i 14 N 4i 7.58 .
8 C 4i 15 N 4i 3.90 .
8 C 4i 16 N 4i 6.08 .
8 C 4i 17 N 4i 2.93 .
8 C 4i 18 N 4i 1.21 .
8 C 4i 19 N 4i 3.37 .
8 C 4i 20 N 4i 1.27 .
8 C 4i 21 N 4i 4.57 .
8 C 4i 22 N 4i 3.22 .
9 C 2c 10 C 2c 3.36 .
9 C 2c 11 N 4i 7.73 .
9 C 2c 12 N 4i 5.44 .
9 C 2c 13 N 4i 7.58 .
9 C 2c 14 N 4i 5.98 .
9 C 2c 15 N 4i 6.08 .
9 C 2c 16 N 4i 3.90 .
9 C 2c 17 N 4i 1.21 .
9 C 2c 18 N 4i 2.93 .
9 C 2c 19 N 4i 1.27 .
9 C 2c 20 N 4i 3.37 .
9 C 2c 21 N 4i 3.22 .
9 C 2c 22 N 4i 4.57 .
10 C 2c 11 N 4i 5.39 .
10 C 2c 12 N 4i 3.81 .
10 C 2c 13 N 4i 4.91 .
10 C 2c 14 N 4i 3.44 .
10 C 2c 15 N 4i 7.12 .
10 C 2c 16 N 4i 1.23 .
10 C 2c 17 N 4i 3.81 .
10 C 2c 18 N 4i 5.39 .
10 C 2c 19 N 4i 3.44 .
10 C 2c 20 N 4i 4.91 .
10 C 2c 21 N 4i 1.23 .
10 C 2c 22 N 4i 7.12 .
11 N 4i 12 N 4i 3.37 .
11 N 4i 13 N 4i 2.47 .
11 N 4i 14 N 4i 2.85 .
11 N 4i 15 N 4i 2.81 .
11 N 4i 16 N 4i 4.87 .
11 N 4i 17 N 4i 8.06 .
11 N 4i 18 N 4i 5.06 .
11 N 4i 19 N 4i 7.43 .
11 N 4i 20 N 4i 6.15 .
11 N 4i 21 N 4i 6.12 .
11 N 4i 22 N 4i 4.00 .
12 N 4i 13 N 4i 2.85 .
12 N 4i 14 N 4i 2.47 .
12 N 4i 15 N 4i 4.87 .
12 N 4i 16 N 4i 2.81 .
12 N 4i 17 N 4i 5.06 .
12 N 4i 18 N 4i 8.06 .
12 N 4i 19 N 4i 6.15 .
12 N 4i 20 N 4i 7.43 .
12 N 4i 21 N 4i 4.00 .
12 N 4i 22 N 4i 6.12 .
13 N 4i 14 N 4i 2.63 .
13 N 4i 15 N 4i 2.86 .
13 N 4i 16 N 4i 3.88 .
13 N 4i 17 N 4i 7.43 .
13 N 4i 18 N 4i 6.15 .
13 N 4i 19 N 4i 8.06 .
13 N 4i 20 N 4i 6.21 .
13 N 4i 21 N 4i 6.01 .
13 N 4i 22 N 4i 4.31 .
14 N 4i 15 N 4i 3.88 .
14 N 4i 16 N 4i 2.86 .
14 N 4i 17 N 4i 6.15 .
14 N 4i 18 N 4i 7.43 .
14 N 4i 19 N 4i 6.21 .
14 N 4i 20 N 4i 8.06 .
14 N 4i 21 N 4i 4.31 .
14 N 4i 22 N 4i 6.01 .
15 N 4i 16 N 4i 6.29 .
15 N 4i 17 N 4i 6.12 .
15 N 4i 18 N 4i 4.00 .
15 N 4i 19 N 4i 6.01 .
15 N 4i 20 N 4i 4.31 .
15 N 4i 21 N 4i 8.06 .
15 N 4i 22 N 4i 2.46 .
16 N 4i 17 N 4i 4.00 .
16 N 4i 18 N 4i 6.12 .
16 N 4i 19 N 4i 4.31 .
16 N 4i 20 N 4i 6.01 .
16 N 4i 21 N 4i 2.46 .
16 N 4i 22 N 4i 8.06 .
17 N 4i 18 N 4i 3.37 .
17 N 4i 19 N 4i 2.47 .
17 N 4i 20 N 4i 2.85 .
17 N 4i 21 N 4i 2.81 .
17 N 4i 22 N 4i 4.87 .
18 N 4i 19 N 4i 2.85 .
18 N 4i 20 N 4i 2.47 .
18 N 4i 21 N 4i 4.87 .
18 N 4i 22 N 4i 2.81 .
19 N 4i 20 N 4i 2.63 .
19 N 4i 21 N 4i 2.86 .
19 N 4i 22 N 4i 3.88 .
20 N 4i 21 N 4i 3.88 .
20 N 4i 22 N 4i 2.86 .
21 N 4i 22 N 4i 6.29 .
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-1246944
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