Material:

Co(CN)2

ID:

MMD-1904

Explore database:

Compounds with the same formula: Co(CN)2 (3 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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Co(CN)2

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

10

Structure search

MP

Lattice parameters:

a (Å)

4.8673

b (Å)

4.8671

c (Å)

13.8795

α (deg.)

90.024

β (deg.)

90.045

γ (deg.)

90.616

Volume (Å3)

328.775

Density (g/cm3)

2.242

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

319.0 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(CN)2

3 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

4.00 μB/cell

Averaged magnetic moment

0.20 μB/atom

Magnetic polarization, Js = μ0Ms

0.14 T (= 111.4 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 2i 0.484500 0.537416 0.598537 0.90 . .
2 Co 2i 0.515500 0.462584 0.401463 0.90 . .
3 Co 2i 0.971686 0.027049 0.901457 0.90 . .
4 Co 2i 0.028314 0.972951 0.098543 0.90 . .
5 C 2i 0.859985 0.532271 0.603666 -0.01 . .
6 C 2i 0.509361 0.837744 0.396067 -0.01 . .
7 C 2i 0.977179 0.651766 0.896133 -0.01 . .
8 C 2i 0.653069 0.978504 0.103876 -0.01 . .
9 C 2i 0.140015 0.467729 0.396334 -0.01 . .
10 C 2i 0.490639 0.162256 0.603933 -0.01 . .
11 C 2i 0.022821 0.348234 0.103867 -0.01 . .
12 C 2i 0.346931 0.021496 0.896124 -0.01 . .
13 N 2i 0.100945 0.532871 0.607083 0.01 . .
14 N 2i 0.509060 0.078643 0.392344 0.01 . .
15 N 2i 0.976938 0.410834 0.892610 0.01 . .
16 N 2i 0.412155 0.978362 0.107402 0.01 . .
17 N 2i 0.899055 0.467129 0.392917 0.01 . .
18 N 2i 0.490940 0.921357 0.607656 0.01 . .
19 N 2i 0.023062 0.589166 0.107390 0.01 . .
20 N 2i 0.587845 0.021638 0.892598 0.01 . .
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 2i 2 Co 2i 2.76 .
1 Co 2i 3 Co 2i 5.37 .
1 Co 2i 4 Co 2i 7.59 .
1 Co 2i 5 C 2i 1.83 .
1 Co 2i 6 C 2i 3.17 .
1 Co 2i 7 C 2i 4.80 .
1 Co 2i 8 C 2i 7.24 .
1 Co 2i 9 C 2i 3.28 .
1 Co 2i 10 C 2i 1.83 .
1 Co 2i 11 C 2i 7.28 .
1 Co 2i 12 C 2i 4.81 .
1 Co 2i 13 N 2i 1.87 .
1 Co 2i 14 N 2i 3.63 .
1 Co 2i 15 N 2i 4.78 .
1 Co 2i 16 N 2i 7.16 .
1 Co 2i 17 N 2i 3.52 .
1 Co 2i 18 N 2i 1.87 .
1 Co 2i 19 N 2i 7.18 .
1 Co 2i 20 N 2i 4.74 .
2 Co 2i 3 Co 2i 7.59 .
2 Co 2i 4 Co 2i 5.37 .
2 Co 2i 5 C 2i 3.28 .
2 Co 2i 6 C 2i 1.83 .
2 Co 2i 7 C 2i 7.28 .
2 Co 2i 8 C 2i 4.81 .
2 Co 2i 9 C 2i 1.83 .
2 Co 2i 10 C 2i 3.17 .
2 Co 2i 11 C 2i 4.80 .
2 Co 2i 12 C 2i 7.24 .
2 Co 2i 13 N 2i 3.52 .
2 Co 2i 14 N 2i 1.87 .
2 Co 2i 15 N 2i 7.18 .
2 Co 2i 16 N 2i 4.74 .
2 Co 2i 17 N 2i 1.87 .
2 Co 2i 18 N 2i 3.63 .
2 Co 2i 19 N 2i 4.78 .
2 Co 2i 20 N 2i 7.16 .
3 Co 2i 4 Co 2i 2.76 .
3 Co 2i 5 C 2i 4.81 .
3 Co 2i 6 C 2i 7.28 .
3 Co 2i 7 C 2i 1.83 .
3 Co 2i 8 C 2i 3.22 .
3 Co 2i 9 C 2i 7.24 .
3 Co 2i 10 C 2i 4.79 .
3 Co 2i 11 C 2i 3.22 .
3 Co 2i 12 C 2i 1.83 .
3 Co 2i 13 N 2i 4.79 .
3 Co 2i 14 N 2i 7.18 .
3 Co 2i 15 N 2i 1.87 .
3 Co 2i 16 N 2i 3.58 .
3 Co 2i 17 N 2i 7.16 .
3 Co 2i 18 N 2i 4.72 .
3 Co 2i 19 N 2i 3.58 .
3 Co 2i 20 N 2i 1.87 .
4 Co 2i 5 C 2i 7.24 .
4 Co 2i 6 C 2i 4.79 .
4 Co 2i 7 C 2i 3.22 .
4 Co 2i 8 C 2i 1.83 .
4 Co 2i 9 C 2i 4.81 .
4 Co 2i 10 C 2i 7.28 .
4 Co 2i 11 C 2i 1.83 .
4 Co 2i 12 C 2i 3.22 .
4 Co 2i 13 N 2i 7.16 .
4 Co 2i 14 N 2i 4.72 .
4 Co 2i 15 N 2i 3.58 .
4 Co 2i 16 N 2i 1.87 .
4 Co 2i 17 N 2i 4.79 .
4 Co 2i 18 N 2i 7.18 .
4 Co 2i 19 N 2i 1.87 .
4 Co 2i 20 N 2i 3.58 .
5 C 2i 6 C 2i 3.67 .
5 C 2i 7 C 2i 4.14 .
5 C 2i 8 C 2i 7.34 .
5 C 2i 9 C 2i 3.20 .
5 C 2i 10 C 2i 2.53 .
5 C 2i 11 C 2i 7.04 .
5 C 2i 12 C 2i 5.26 .
5 C 2i 13 N 2i 1.17 .
5 C 2i 14 N 2i 4.04 .
5 C 2i 15 N 2i 4.09 .
5 C 2i 16 N 2i 7.55 .
5 C 2i 17 N 2i 2.95 .
5 C 2i 18 N 2i 2.62 .
5 C 2i 19 N 2i 6.94 .
5 C 2i 20 N 2i 4.86 .
6 C 2i 7 C 2i 7.36 .
6 C 2i 8 C 2i 4.17 .
6 C 2i 9 C 2i 2.53 .
6 C 2i 10 C 2i 3.29 .
6 C 2i 11 C 2i 5.25 .
6 C 2i 12 C 2i 7.04 .
6 C 2i 13 N 2i 3.83 .
6 C 2i 14 N 2i 1.17 .
6 C 2i 15 N 2i 7.56 .
6 C 2i 16 N 2i 4.09 .
6 C 2i 17 N 2i 2.63 .
6 C 2i 18 N 2i 2.97 .
6 C 2i 19 N 2i 4.80 .
6 C 2i 20 N 2i 6.96 .
7 C 2i 8 C 2i 3.66 .
7 C 2i 9 C 2i 7.04 .
7 C 2i 10 C 2i 5.25 .
7 C 2i 11 C 2i 3.25 .
7 C 2i 12 C 2i 2.53 .
7 C 2i 13 N 2i 4.10 .
7 C 2i 14 N 2i 7.55 .
7 C 2i 15 N 2i 1.17 .
7 C 2i 16 N 2i 3.94 .
7 C 2i 17 N 2i 6.96 .
7 C 2i 18 N 2i 4.84 .
7 C 2i 19 N 2i 2.96 .
7 C 2i 20 N 2i 2.63 .
8 C 2i 9 C 2i 5.26 .
8 C 2i 10 C 2i 7.04 .
8 C 2i 11 C 2i 2.53 .
8 C 2i 12 C 2i 3.25 .
8 C 2i 13 N 2i 7.56 .
8 C 2i 14 N 2i 4.10 .
8 C 2i 15 N 2i 3.93 .
8 C 2i 16 N 2i 1.17 .
8 C 2i 17 N 2i 4.81 .
8 C 2i 18 N 2i 6.94 .
8 C 2i 19 N 2i 2.63 .
8 C 2i 20 N 2i 2.96 .
9 C 2i 10 C 2i 3.67 .
9 C 2i 11 C 2i 4.14 .
9 C 2i 12 C 2i 7.34 .
9 C 2i 13 N 2i 2.95 .
9 C 2i 14 N 2i 2.62 .
9 C 2i 15 N 2i 6.94 .
9 C 2i 16 N 2i 4.86 .
9 C 2i 17 N 2i 1.17 .
9 C 2i 18 N 2i 4.04 .
9 C 2i 19 N 2i 4.09 .
9 C 2i 20 N 2i 7.55 .
10 C 2i 11 C 2i 7.36 .
10 C 2i 12 C 2i 4.17 .
10 C 2i 13 N 2i 2.63 .
10 C 2i 14 N 2i 2.97 .
10 C 2i 15 N 2i 4.80 .
10 C 2i 16 N 2i 6.96 .
10 C 2i 17 N 2i 3.83 .
10 C 2i 18 N 2i 1.17 .
10 C 2i 19 N 2i 7.56 .
10 C 2i 20 N 2i 4.09 .
11 C 2i 12 C 2i 3.66 .
11 C 2i 13 N 2i 6.96 .
11 C 2i 14 N 2i 4.84 .
11 C 2i 15 N 2i 2.96 .
11 C 2i 16 N 2i 2.63 .
11 C 2i 17 N 2i 4.10 .
11 C 2i 18 N 2i 7.55 .
11 C 2i 19 N 2i 1.17 .
11 C 2i 20 N 2i 3.94 .
12 C 2i 13 N 2i 4.81 .
12 C 2i 14 N 2i 6.94 .
12 C 2i 15 N 2i 2.63 .
12 C 2i 16 N 2i 2.96 .
12 C 2i 17 N 2i 7.56 .
12 C 2i 18 N 2i 4.10 .
12 C 2i 19 N 2i 3.93 .
12 C 2i 20 N 2i 1.17 .
13 N 2i 14 N 2i 4.22 .
13 N 2i 15 N 2i 4.05 .
13 N 2i 16 N 2i 7.42 .
13 N 2i 17 N 2i 3.15 .
13 N 2i 18 N 2i 2.66 .
13 N 2i 19 N 2i 6.95 .
13 N 2i 20 N 2i 5.18 .
14 N 2i 15 N 2i 7.47 .
14 N 2i 16 N 2i 4.01 .
14 N 2i 17 N 2i 2.66 .
14 N 2i 18 N 2i 3.09 .
14 N 2i 19 N 2i 5.17 .
14 N 2i 20 N 2i 6.95 .
15 N 2i 16 N 2i 4.23 .
15 N 2i 17 N 2i 6.95 .
15 N 2i 18 N 2i 5.17 .
15 N 2i 19 N 2i 3.11 .
15 N 2i 20 N 2i 2.66 .
16 N 2i 17 N 2i 5.18 .
16 N 2i 18 N 2i 6.95 .
16 N 2i 19 N 2i 2.66 .
16 N 2i 20 N 2i 3.11 .
17 N 2i 18 N 2i 4.22 .
17 N 2i 19 N 2i 4.05 .
17 N 2i 20 N 2i 7.42 .
18 N 2i 19 N 2i 7.47 .
18 N 2i 20 N 2i 4.01 .
19 N 2i 20 N 2i 4.23 .
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-1245914
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