Material:

Co4CN4

ID:

MMD-1910

Explore database:

Compounds with the same formula: Co4CN4 (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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

Co4CN4

The number of formula units per unit cell

4

The total number of atoms per unit cell

36

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

9.6755

b (Å)

2.7632

c (Å)

11.4633

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

306.479

Density (g/cm3)

6.583

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

332.1 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: Co4CN4

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

0.66 μB/cell

Averaged magnetic moment

0.02 μB/atom

Magnetic polarization, Js = μ0Ms

0.03 T (= 23.9 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 4c 0.250000 0.114155 0.151069 -0.06 . .
2 Co 4c 0.250000 0.614155 0.348931 -0.06 . .
3 Co 4c 0.750000 0.885845 0.848931 -0.06 . .
4 Co 4c 0.750000 0.385845 0.651069 -0.06 . .
5 Co 4c 0.250000 0.864106 0.100643 0.11 . .
6 Co 4c 0.250000 0.364106 0.399357 0.11 . .
7 Co 4c 0.750000 0.135894 0.899357 0.11 . .
8 Co 4c 0.750000 0.635894 0.600643 0.11 . .
9 Co 4c 0.250000 0.438793 0.856929 0.00 . .
10 Co 4c 0.250000 0.938793 0.643071 0.00 . .
11 Co 4c 0.750000 0.561207 0.143071 0.00 . .
12 Co 4c 0.750000 0.061207 0.356929 0.00 . .
13 Co 4c 0.250000 0.183380 0.725489 0.09 . .
14 Co 4c 0.250000 0.683380 0.774511 0.09 . .
15 Co 4c 0.750000 0.816620 0.274511 0.09 . .
16 Co 4c 0.750000 0.316620 0.225489 0.09 . .
17 C 4c 0.250000 0.351456 0.006733 0.00 . .
18 C 4c 0.250000 0.851456 0.493267 0.00 . .
19 C 4c 0.750000 0.648544 0.993267 0.00 . .
20 C 4c 0.750000 0.148544 0.506733 0.00 . .
21 N 4c 0.250000 0.710308 0.204005 0.00 . .
22 N 4c 0.250000 0.210308 0.295995 0.00 . .
23 N 4c 0.750000 0.289692 0.795995 0.00 . .
24 N 4c 0.750000 0.789692 0.704005 0.00 . .
25 N 4c 0.250000 0.016753 0.832094 0.01 . .
26 N 4c 0.250000 0.516753 0.667906 0.01 . .
27 N 4c 0.750000 0.983247 0.167906 0.01 . .
28 N 4c 0.750000 0.483247 0.332094 0.01 . .
29 N 4c 0.250000 0.212015 0.004654 -0.00 . .
30 N 4c 0.250000 0.712015 0.495346 -0.00 . .
31 N 4c 0.750000 0.787985 0.995346 -0.00 . .
32 N 4c 0.750000 0.287985 0.504654 -0.00 . .
33 N 4c 0.250000 0.420466 0.109130 0.00 . .
34 N 4c 0.250000 0.920466 0.390870 0.00 . .
35 N 4c 0.750000 0.579534 0.890870 0.00 . .
36 N 4c 0.750000 0.079534 0.609130 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 4c 2 Co 4c 2.66 .
1 Co 4c 3 Co 4c 5.98 .
1 Co 4c 4 Co 4c 7.54 .
1 Co 4c 5 Co 4c 0.90 .
1 Co 4c 6 Co 4c 2.93 .
1 Co 4c 7 Co 4c 5.63 .
1 Co 4c 8 Co 4c 7.19 .
1 Co 4c 9 Co 4c 3.49 .
1 Co 4c 10 Co 4c 5.66 .
1 Co 4c 11 Co 4c 4.99 .
1 Co 4c 12 Co 4c 5.38 .
1 Co 4c 13 Co 4c 4.88 .
1 Co 4c 14 Co 4c 4.48 .
1 Co 4c 15 Co 4c 5.11 .
1 Co 4c 16 Co 4c 4.94 .
1 Co 4c 17 C 4c 1.78 .
1 Co 4c 18 C 4c 3.99 .
1 Co 4c 19 C 4c 5.32 .
1 Co 4c 20 C 4c 6.33 .
1 Co 4c 21 N 4c 1.27 .
1 Co 4c 22 N 4c 1.68 .
1 Co 4c 23 N 4c 6.34 .
1 Co 4c 24 N 4c 7.10 .
1 Co 4c 25 N 4c 3.67 .
1 Co 4c 26 N 4c 5.65 .
1 Co 4c 27 N 4c 4.86 .
1 Co 4c 28 N 4c 5.36 .
1 Co 4c 29 N 4c 1.70 .
1 Co 4c 30 N 4c 4.10 .
1 Co 4c 31 N 4c 5.23 .
1 Co 4c 32 N 4c 6.33 .
1 Co 4c 33 N 4c 0.97 .
1 Co 4c 34 N 4c 2.80 .
1 Co 4c 35 N 4c 5.83 .
1 Co 4c 36 N 4c 7.14 .
2 Co 4c 3 Co 4c 7.54 .
2 Co 4c 4 Co 4c 5.98 .
2 Co 4c 5 Co 4c 2.93 .
2 Co 4c 6 Co 4c 0.90 .
2 Co 4c 7 Co 4c 7.19 .
2 Co 4c 8 Co 4c 5.63 .
2 Co 4c 9 Co 4c 5.66 .
2 Co 4c 10 Co 4c 3.49 .
2 Co 4c 11 Co 4c 5.38 .
2 Co 4c 12 Co 4c 4.99 .
2 Co 4c 13 Co 4c 4.48 .
2 Co 4c 14 Co 4c 4.88 .
2 Co 4c 15 Co 4c 4.94 .
2 Co 4c 16 Co 4c 5.11 .
2 Co 4c 17 C 4c 3.99 .
2 Co 4c 18 C 4c 1.78 .
2 Co 4c 19 C 4c 6.33 .
2 Co 4c 20 C 4c 5.32 .
2 Co 4c 21 N 4c 1.68 .
2 Co 4c 22 N 4c 1.27 .
2 Co 4c 23 N 4c 7.10 .
2 Co 4c 24 N 4c 6.34 .
2 Co 4c 25 N 4c 5.65 .
2 Co 4c 26 N 4c 3.67 .
2 Co 4c 27 N 4c 5.36 .
2 Co 4c 28 N 4c 4.86 .
2 Co 4c 29 N 4c 4.10 .
2 Co 4c 30 N 4c 1.70 .
2 Co 4c 31 N 4c 6.33 .
2 Co 4c 32 N 4c 5.23 .
2 Co 4c 33 N 4c 2.80 .
2 Co 4c 34 N 4c 0.97 .
2 Co 4c 35 N 4c 7.14 .
2 Co 4c 36 N 4c 5.83 .
3 Co 4c 4 Co 4c 2.66 .
3 Co 4c 5 Co 4c 5.63 .
3 Co 4c 6 Co 4c 7.19 .
3 Co 4c 7 Co 4c 0.90 .
3 Co 4c 8 Co 4c 2.93 .
3 Co 4c 9 Co 4c 4.99 .
3 Co 4c 10 Co 4c 5.38 .
3 Co 4c 11 Co 4c 3.49 .
3 Co 4c 12 Co 4c 5.66 .
3 Co 4c 13 Co 4c 5.11 .
3 Co 4c 14 Co 4c 4.94 .
3 Co 4c 15 Co 4c 4.88 .
3 Co 4c 16 Co 4c 4.48 .
3 Co 4c 17 C 4c 5.32 .
3 Co 4c 18 C 4c 6.33 .
3 Co 4c 19 C 4c 1.78 .
3 Co 4c 20 C 4c 3.99 .
3 Co 4c 21 N 4c 6.34 .
3 Co 4c 22 N 4c 7.10 .
3 Co 4c 23 N 4c 1.27 .
3 Co 4c 24 N 4c 1.68 .
3 Co 4c 25 N 4c 4.86 .
3 Co 4c 26 N 4c 5.36 .
3 Co 4c 27 N 4c 3.67 .
3 Co 4c 28 N 4c 5.65 .
3 Co 4c 29 N 4c 5.23 .
3 Co 4c 30 N 4c 6.33 .
3 Co 4c 31 N 4c 1.70 .
3 Co 4c 32 N 4c 4.10 .
3 Co 4c 33 N 4c 5.83 .
3 Co 4c 34 N 4c 7.14 .
3 Co 4c 35 N 4c 0.97 .
3 Co 4c 36 N 4c 2.80 .
4 Co 4c 5 Co 4c 7.19 .
4 Co 4c 6 Co 4c 5.63 .
4 Co 4c 7 Co 4c 2.93 .
4 Co 4c 8 Co 4c 0.90 .
4 Co 4c 9 Co 4c 5.38 .
4 Co 4c 10 Co 4c 4.99 .
4 Co 4c 11 Co 4c 5.66 .
4 Co 4c 12 Co 4c 3.49 .
4 Co 4c 13 Co 4c 4.94 .
4 Co 4c 14 Co 4c 5.11 .
4 Co 4c 15 Co 4c 4.48 .
4 Co 4c 16 Co 4c 4.88 .
4 Co 4c 17 C 4c 6.33 .
4 Co 4c 18 C 4c 5.32 .
4 Co 4c 19 C 4c 3.99 .
4 Co 4c 20 C 4c 1.78 .
4 Co 4c 21 N 4c 7.10 .
4 Co 4c 22 N 4c 6.34 .
4 Co 4c 23 N 4c 1.68 .
4 Co 4c 24 N 4c 1.27 .
4 Co 4c 25 N 4c 5.36 .
4 Co 4c 26 N 4c 4.86 .
4 Co 4c 27 N 4c 5.65 .
4 Co 4c 28 N 4c 3.67 .
4 Co 4c 29 N 4c 6.33 .
4 Co 4c 30 N 4c 5.23 .
4 Co 4c 31 N 4c 4.10 .
4 Co 4c 32 N 4c 1.70 .
4 Co 4c 33 N 4c 7.14 .
4 Co 4c 34 N 4c 5.83 .
4 Co 4c 35 N 4c 2.80 .
4 Co 4c 36 N 4c 0.97 .
5 Co 4c 6 Co 4c 3.69 .
5 Co 4c 7 Co 4c 5.41 .
5 Co 4c 8 Co 4c 7.53 .
5 Co 4c 9 Co 4c 3.03 .
5 Co 4c 10 Co 4c 5.25 .
5 Co 4c 11 Co 4c 4.93 .
5 Co 4c 12 Co 4c 5.69 .
5 Co 4c 13 Co 4c 4.39 .
5 Co 4c 14 Co 4c 3.77 .
5 Co 4c 15 Co 4c 5.23 .
5 Co 4c 16 Co 4c 5.20 .
5 Co 4c 17 C 4c 1.72 .
5 Co 4c 18 C 4c 4.50 .
5 Co 4c 19 C 4c 5.03 .
5 Co 4c 20 C 4c 6.76 .
5 Co 4c 21 N 4c 1.26 .
5 Co 4c 22 N 4c 2.44 .
5 Co 4c 23 N 4c 6.08 .
5 Co 4c 24 N 4c 6.64 .
5 Co 4c 25 N 4c 3.11 .
5 Co 4c 26 N 4c 5.05 .
5 Co 4c 27 N 4c 4.91 .
5 Co 4c 28 N 4c 5.62 .
5 Co 4c 29 N 4c 1.46 .
5 Co 4c 30 N 4c 4.54 .
5 Co 4c 31 N 4c 4.99 .
5 Co 4c 32 N 4c 6.80 .
5 Co 4c 33 N 4c 1.23 .
5 Co 4c 34 N 4c 3.33 .
5 Co 4c 35 N 4c 5.46 .
5 Co 4c 36 N 4c 7.45 .
6 Co 4c 7 Co 4c 7.53 .
6 Co 4c 8 Co 4c 5.41 .
6 Co 4c 9 Co 4c 5.25 .
6 Co 4c 10 Co 4c 3.03 .
6 Co 4c 11 Co 4c 5.69 .
6 Co 4c 12 Co 4c 4.93 .
6 Co 4c 13 Co 4c 3.77 .
6 Co 4c 14 Co 4c 4.39 .
6 Co 4c 15 Co 4c 5.20 .
6 Co 4c 16 Co 4c 5.23 .
6 Co 4c 17 C 4c 4.50 .
6 Co 4c 18 C 4c 1.72 .
6 Co 4c 19 C 4c 6.76 .
6 Co 4c 20 C 4c 5.03 .
6 Co 4c 21 N 4c 2.44 .
6 Co 4c 22 N 4c 1.26 .
6 Co 4c 23 N 4c 6.64 .
6 Co 4c 24 N 4c 6.08 .
6 Co 4c 25 N 4c 5.05 .
6 Co 4c 26 N 4c 3.11 .
6 Co 4c 27 N 4c 5.62 .
6 Co 4c 28 N 4c 4.91 .
6 Co 4c 29 N 4c 4.54 .
6 Co 4c 30 N 4c 1.46 .
6 Co 4c 31 N 4c 6.80 .
6 Co 4c 32 N 4c 4.99 .
6 Co 4c 33 N 4c 3.33 .
6 Co 4c 34 N 4c 1.23 .
6 Co 4c 35 N 4c 7.45 .
6 Co 4c 36 N 4c 5.46 .
7 Co 4c 8 Co 4c 3.69 .
7 Co 4c 9 Co 4c 4.93 .
7 Co 4c 10 Co 4c 5.69 .
7 Co 4c 11 Co 4c 3.03 .
7 Co 4c 12 Co 4c 5.25 .
7 Co 4c 13 Co 4c 5.23 .
7 Co 4c 14 Co 4c 5.20 .
7 Co 4c 15 Co 4c 4.39 .
7 Co 4c 16 Co 4c 3.77 .
7 Co 4c 17 C 4c 5.03 .
7 Co 4c 18 C 4c 6.76 .
7 Co 4c 19 C 4c 1.72 .
7 Co 4c 20 C 4c 4.50 .
7 Co 4c 21 N 4c 6.08 .
7 Co 4c 22 N 4c 6.64 .
7 Co 4c 23 N 4c 1.26 .
7 Co 4c 24 N 4c 2.44 .
7 Co 4c 25 N 4c 4.91 .
7 Co 4c 26 N 4c 5.62 .
7 Co 4c 27 N 4c 3.11 .
7 Co 4c 28 N 4c 5.05 .
7 Co 4c 29 N 4c 4.99 .
7 Co 4c 30 N 4c 6.80 .
7 Co 4c 31 N 4c 1.46 .
7 Co 4c 32 N 4c 4.54 .
7 Co 4c 33 N 4c 5.46 .
7 Co 4c 34 N 4c 7.45 .
7 Co 4c 35 N 4c 1.23 .
7 Co 4c 36 N 4c 3.33 .
8 Co 4c 9 Co 4c 5.69 .
8 Co 4c 10 Co 4c 4.93 .
8 Co 4c 11 Co 4c 5.25 .
8 Co 4c 12 Co 4c 3.03 .
8 Co 4c 13 Co 4c 5.20 .
8 Co 4c 14 Co 4c 5.23 .
8 Co 4c 15 Co 4c 3.77 .
8 Co 4c 16 Co 4c 4.39 .
8 Co 4c 17 C 4c 6.76 .
8 Co 4c 18 C 4c 5.03 .
8 Co 4c 19 C 4c 4.50 .
8 Co 4c 20 C 4c 1.72 .
8 Co 4c 21 N 4c 6.64 .
8 Co 4c 22 N 4c 6.08 .
8 Co 4c 23 N 4c 2.44 .
8 Co 4c 24 N 4c 1.26 .
8 Co 4c 25 N 4c 5.62 .
8 Co 4c 26 N 4c 4.91 .
8 Co 4c 27 N 4c 5.05 .
8 Co 4c 28 N 4c 3.11 .
8 Co 4c 29 N 4c 6.80 .
8 Co 4c 30 N 4c 4.99 .
8 Co 4c 31 N 4c 4.54 .
8 Co 4c 32 N 4c 1.46 .
8 Co 4c 33 N 4c 7.45 .
8 Co 4c 34 N 4c 5.46 .
8 Co 4c 35 N 4c 3.33 .
8 Co 4c 36 N 4c 1.23 .
9 Co 4c 10 Co 4c 2.81 .
9 Co 4c 11 Co 4c 5.85 .
9 Co 4c 12 Co 4c 7.57 .
9 Co 4c 13 Co 4c 1.66 .
9 Co 4c 14 Co 4c 1.16 .
9 Co 4c 15 Co 4c 6.89 .
9 Co 4c 16 Co 4c 6.43 .
9 Co 4c 17 C 4c 1.73 .
9 Co 4c 18 C 4c 4.32 .
9 Co 4c 19 C 4c 5.12 .
9 Co 4c 20 C 4c 6.34 .
9 Co 4c 21 N 4c 4.05 .
9 Co 4c 22 N 4c 5.07 .
9 Co 4c 23 N 4c 4.91 .
9 Co 4c 24 N 4c 5.24 .
9 Co 4c 25 N 4c 1.20 .
9 Co 4c 26 N 4c 2.18 .
9 Co 4c 27 N 4c 6.14 .
9 Co 4c 28 N 4c 7.29 .
9 Co 4c 29 N 4c 1.81 .
9 Co 4c 30 N 4c 4.21 .
9 Co 4c 31 N 4c 5.18 .
9 Co 4c 32 N 4c 6.32 .
9 Co 4c 33 N 4c 2.89 .
9 Co 4c 34 N 4c 5.51 .
9 Co 4c 35 N 4c 4.87 .
9 Co 4c 36 N 4c 5.70 .
10 Co 4c 11 Co 4c 7.57 .
10 Co 4c 12 Co 4c 5.85 .
10 Co 4c 13 Co 4c 1.16 .
10 Co 4c 14 Co 4c 1.66 .
10 Co 4c 15 Co 4c 6.43 .
10 Co 4c 16 Co 4c 6.89 .
10 Co 4c 17 C 4c 4.32 .
10 Co 4c 18 C 4c 1.73 .
10 Co 4c 19 C 4c 6.34 .
10 Co 4c 20 C 4c 5.12 .
10 Co 4c 21 N 4c 5.07 .
10 Co 4c 22 N 4c 4.05 .
10 Co 4c 23 N 4c 5.24 .
10 Co 4c 24 N 4c 4.91 .
10 Co 4c 25 N 4c 2.18 .
10 Co 4c 26 N 4c 1.20 .
10 Co 4c 27 N 4c 7.29 .
10 Co 4c 28 N 4c 6.14 .
10 Co 4c 29 N 4c 4.21 .
10 Co 4c 30 N 4c 1.81 .
10 Co 4c 31 N 4c 6.32 .
10 Co 4c 32 N 4c 5.18 .
10 Co 4c 33 N 4c 5.51 .
10 Co 4c 34 N 4c 2.89 .
10 Co 4c 35 N 4c 5.70 .
10 Co 4c 36 N 4c 4.87 .
11 Co 4c 12 Co 4c 2.81 .
11 Co 4c 13 Co 4c 6.89 .
11 Co 4c 14 Co 4c 6.43 .
11 Co 4c 15 Co 4c 1.66 .
11 Co 4c 16 Co 4c 1.16 .
11 Co 4c 17 C 4c 5.12 .
11 Co 4c 18 C 4c 6.34 .
11 Co 4c 19 C 4c 1.73 .
11 Co 4c 20 C 4c 4.32 .
11 Co 4c 21 N 4c 4.91 .
11 Co 4c 22 N 4c 5.24 .
11 Co 4c 23 N 4c 4.05 .
11 Co 4c 24 N 4c 5.07 .
11 Co 4c 25 N 4c 6.14 .
11 Co 4c 26 N 4c 7.29 .
11 Co 4c 27 N 4c 1.20 .
11 Co 4c 28 N 4c 2.18 .
11 Co 4c 29 N 4c 5.18 .
11 Co 4c 30 N 4c 6.32 .
11 Co 4c 31 N 4c 1.81 .
11 Co 4c 32 N 4c 4.21 .
11 Co 4c 33 N 4c 4.87 .
11 Co 4c 34 N 4c 5.70 .
11 Co 4c 35 N 4c 2.89 .
11 Co 4c 36 N 4c 5.51 .
12 Co 4c 13 Co 4c 6.43 .
12 Co 4c 14 Co 4c 6.89 .
12 Co 4c 15 Co 4c 1.16 .
12 Co 4c 16 Co 4c 1.66 .
12 Co 4c 17 C 4c 6.34 .
12 Co 4c 18 C 4c 5.12 .
12 Co 4c 19 C 4c 4.32 .
12 Co 4c 20 C 4c 1.73 .
12 Co 4c 21 N 4c 5.24 .
12 Co 4c 22 N 4c 4.91 .
12 Co 4c 23 N 4c 5.07 .
12 Co 4c 24 N 4c 4.05 .
12 Co 4c 25 N 4c 7.29 .
12 Co 4c 26 N 4c 6.14 .
12 Co 4c 27 N 4c 2.18 .
12 Co 4c 28 N 4c 1.20 .
12 Co 4c 29 N 4c 6.32 .
12 Co 4c 30 N 4c 5.18 .
12 Co 4c 31 N 4c 4.21 .
12 Co 4c 32 N 4c 1.81 .
12 Co 4c 33 N 4c 5.70 .
12 Co 4c 34 N 4c 4.87 .
12 Co 4c 35 N 4c 5.51 .
12 Co 4c 36 N 4c 2.89 .
13 Co 4c 14 Co 4c 1.49 .
13 Co 4c 15 Co 4c 7.15 .
13 Co 4c 16 Co 4c 7.51 .
13 Co 4c 17 C 4c 3.26 .
13 Co 4c 18 C 4c 2.82 .
13 Co 4c 19 C 4c 5.87 .
13 Co 4c 20 C 4c 5.45 .
13 Co 4c 21 N 4c 5.64 .
13 Co 4c 22 N 4c 4.92 .
13 Co 4c 23 N 4c 4.91 .
13 Co 4c 24 N 4c 4.96 .
13 Co 4c 25 N 4c 1.31 .
13 Co 4c 26 N 4c 1.13 .
13 Co 4c 27 N 4c 7.03 .
13 Co 4c 28 N 4c 6.67 .
13 Co 4c 29 N 4c 3.20 .
13 Co 4c 30 N 4c 2.94 .
13 Co 4c 31 N 4c 5.85 .
13 Co 4c 32 N 4c 5.47 .
13 Co 4c 33 N 4c 4.45 .
13 Co 4c 34 N 4c 3.90 .
13 Co 4c 35 N 4c 5.31 .
13 Co 4c 36 N 4c 5.03 .
14 Co 4c 15 Co 4c 7.51 .
14 Co 4c 16 Co 4c 7.15 .
14 Co 4c 17 C 4c 2.82 .
14 Co 4c 18 C 4c 3.26 .
14 Co 4c 19 C 4c 5.45 .
14 Co 4c 20 C 4c 5.87 .
14 Co 4c 21 N 4c 4.92 .
14 Co 4c 22 N 4c 5.64 .
14 Co 4c 23 N 4c 4.96 .
14 Co 4c 24 N 4c 4.91 .
14 Co 4c 25 N 4c 1.13 .
14 Co 4c 26 N 4c 1.31 .
14 Co 4c 27 N 4c 6.67 .
14 Co 4c 28 N 4c 7.03 .
14 Co 4c 29 N 4c 2.94 .
14 Co 4c 30 N 4c 3.20 .
14 Co 4c 31 N 4c 5.47 .
14 Co 4c 32 N 4c 5.85 .
14 Co 4c 33 N 4c 3.90 .
14 Co 4c 34 N 4c 4.45 .
14 Co 4c 35 N 4c 5.03 .
14 Co 4c 36 N 4c 5.31 .
15 Co 4c 16 Co 4c 1.49 .
15 Co 4c 17 C 4c 5.87 .
15 Co 4c 18 C 4c 5.45 .
15 Co 4c 19 C 4c 3.26 .
15 Co 4c 20 C 4c 2.82 .
15 Co 4c 21 N 4c 4.91 .
15 Co 4c 22 N 4c 4.96 .
15 Co 4c 23 N 4c 5.64 .
15 Co 4c 24 N 4c 4.92 .
15 Co 4c 25 N 4c 7.03 .
15 Co 4c 26 N 4c 6.67 .
15 Co 4c 27 N 4c 1.31 .
15 Co 4c 28 N 4c 1.13 .
15 Co 4c 29 N 4c 5.85 .
15 Co 4c 30 N 4c 5.47 .
15 Co 4c 31 N 4c 3.20 .
15 Co 4c 32 N 4c 2.94 .
15 Co 4c 33 N 4c 5.31 .
15 Co 4c 34 N 4c 5.03 .
15 Co 4c 35 N 4c 4.45 .
15 Co 4c 36 N 4c 3.90 .
16 Co 4c 17 C 4c 5.45 .
16 Co 4c 18 C 4c 5.87 .
16 Co 4c 19 C 4c 2.82 .
16 Co 4c 20 C 4c 3.26 .
16 Co 4c 21 N 4c 4.96 .
16 Co 4c 22 N 4c 4.91 .
16 Co 4c 23 N 4c 4.92 .
16 Co 4c 24 N 4c 5.64 .
16 Co 4c 25 N 4c 6.67 .
16 Co 4c 26 N 4c 7.03 .
16 Co 4c 27 N 4c 1.13 .
16 Co 4c 28 N 4c 1.31 .
16 Co 4c 29 N 4c 5.47 .
16 Co 4c 30 N 4c 5.85 .
16 Co 4c 31 N 4c 2.94 .
16 Co 4c 32 N 4c 3.20 .
16 Co 4c 33 N 4c 5.03 .
16 Co 4c 34 N 4c 5.31 .
16 Co 4c 35 N 4c 3.90 .
16 Co 4c 36 N 4c 4.45 .
17 C 4c 18 C 4c 5.75 .
17 C 4c 19 C 4c 4.91 .
17 C 4c 20 C 4c 7.52 .
17 C 4c 21 N 4c 2.47 .
17 C 4c 22 N 4c 3.34 .
17 C 4c 23 N 4c 5.41 .
17 C 4c 24 N 4c 6.08 .
17 C 4c 25 N 4c 2.21 .
17 C 4c 26 N 4c 3.91 .
17 C 4c 27 N 4c 5.28 .
17 C 4c 28 N 4c 6.12 .
17 C 4c 29 N 4c 0.39 .
17 C 4c 30 N 4c 5.69 .
17 C 4c 31 N 4c 4.99 .
17 C 4c 32 N 4c 7.48 .
17 C 4c 33 N 4c 1.19 .
17 C 4c 34 N 4c 4.56 .
17 C 4c 35 N 4c 5.06 .
17 C 4c 36 N 4c 6.69 .
18 C 4c 19 C 4c 7.52 .
18 C 4c 20 C 4c 4.91 .
18 C 4c 21 N 4c 3.34 .
18 C 4c 22 N 4c 2.47 .
18 C 4c 23 N 4c 6.08 .
18 C 4c 24 N 4c 5.41 .
18 C 4c 25 N 4c 3.91 .
18 C 4c 26 N 4c 2.21 .
18 C 4c 27 N 4c 6.12 .
18 C 4c 28 N 4c 5.28 .
18 C 4c 29 N 4c 5.69 .
18 C 4c 30 N 4c 0.39 .
18 C 4c 31 N 4c 7.48 .
18 C 4c 32 N 4c 4.99 .
18 C 4c 33 N 4c 4.56 .
18 C 4c 34 N 4c 1.19 .
18 C 4c 35 N 4c 6.69 .
18 C 4c 36 N 4c 5.06 .
19 C 4c 20 C 4c 5.75 .
19 C 4c 21 N 4c 5.41 .
19 C 4c 22 N 4c 6.08 .
19 C 4c 23 N 4c 2.47 .
19 C 4c 24 N 4c 3.34 .
19 C 4c 25 N 4c 5.28 .
19 C 4c 26 N 4c 6.12 .
19 C 4c 27 N 4c 2.21 .
19 C 4c 28 N 4c 3.91 .
19 C 4c 29 N 4c 4.99 .
19 C 4c 30 N 4c 7.48 .
19 C 4c 31 N 4c 0.39 .
19 C 4c 32 N 4c 5.69 .
19 C 4c 33 N 4c 5.06 .
19 C 4c 34 N 4c 6.69 .
19 C 4c 35 N 4c 1.19 .
19 C 4c 36 N 4c 4.56 .
20 C 4c 21 N 4c 6.08 .
20 C 4c 22 N 4c 5.41 .
20 C 4c 23 N 4c 3.34 .
20 C 4c 24 N 4c 2.47 .
20 C 4c 25 N 4c 6.12 .
20 C 4c 26 N 4c 5.28 .
20 C 4c 27 N 4c 3.91 .
20 C 4c 28 N 4c 2.21 .
20 C 4c 29 N 4c 7.48 .
20 C 4c 30 N 4c 4.99 .
20 C 4c 31 N 4c 5.69 .
20 C 4c 32 N 4c 0.39 .
20 C 4c 33 N 4c 6.69 .
20 C 4c 34 N 4c 5.06 .
20 C 4c 35 N 4c 4.56 .
20 C 4c 36 N 4c 1.19 .
21 N 4c 22 N 4c 1.74 .
21 N 4c 23 N 4c 6.83 .
21 N 4c 24 N 4c 7.50 .
21 N 4c 25 N 4c 4.35 .
21 N 4c 26 N 4c 5.34 .
21 N 4c 27 N 4c 4.91 .
21 N 4c 28 N 4c 5.09 .
21 N 4c 29 N 4c 2.67 .
21 N 4c 30 N 4c 3.34 .
21 N 4c 31 N 4c 5.40 .
21 N 4c 32 N 4c 6.05 .
21 N 4c 33 N 4c 1.35 .
21 N 4c 34 N 4c 2.22 .
21 N 4c 35 N 4c 6.03 .
21 N 4c 36 N 4c 6.78 .
22 N 4c 23 N 4c 7.50 .
22 N 4c 24 N 4c 6.83 .
22 N 4c 25 N 4c 5.34 .
22 N 4c 26 N 4c 4.35 .
22 N 4c 27 N 4c 5.09 .
22 N 4c 28 N 4c 4.91 .
22 N 4c 29 N 4c 3.34 .
22 N 4c 30 N 4c 2.67 .
22 N 4c 31 N 4c 6.05 .
22 N 4c 32 N 4c 5.40 .
22 N 4c 33 N 4c 2.22 .
22 N 4c 34 N 4c 1.35 .
22 N 4c 35 N 4c 6.78 .
22 N 4c 36 N 4c 6.03 .
23 N 4c 24 N 4c 1.74 .
23 N 4c 25 N 4c 4.91 .
23 N 4c 26 N 4c 5.09 .
23 N 4c 27 N 4c 4.35 .
23 N 4c 28 N 4c 5.34 .
23 N 4c 29 N 4c 5.40 .
23 N 4c 30 N 4c 6.05 .
23 N 4c 31 N 4c 2.67 .
23 N 4c 32 N 4c 3.34 .
23 N 4c 33 N 4c 6.03 .
23 N 4c 34 N 4c 6.78 .
23 N 4c 35 N 4c 1.35 .
23 N 4c 36 N 4c 2.22 .
24 N 4c 25 N 4c 5.09 .
24 N 4c 26 N 4c 4.91 .
24 N 4c 27 N 4c 5.34 .
24 N 4c 28 N 4c 4.35 .
24 N 4c 29 N 4c 6.05 .
24 N 4c 30 N 4c 5.40 .
24 N 4c 31 N 4c 3.34 .
24 N 4c 32 N 4c 2.67 .
24 N 4c 33 N 4c 6.78 .
24 N 4c 34 N 4c 6.03 .
24 N 4c 35 N 4c 2.22 .
24 N 4c 36 N 4c 1.35 .
25 N 4c 26 N 4c 2.33 .
25 N 4c 27 N 4c 6.18 .
25 N 4c 28 N 4c 7.61 .
25 N 4c 29 N 4c 2.05 .
25 N 4c 30 N 4c 3.95 .
25 N 4c 31 N 4c 5.23 .
25 N 4c 32 N 4c 6.17 .
25 N 4c 33 N 4c 3.37 .
25 N 4c 34 N 4c 5.06 .
25 N 4c 35 N 4c 5.03 .
25 N 4c 36 N 4c 5.47 .
26 N 4c 27 N 4c 7.61 .
26 N 4c 28 N 4c 6.18 .
26 N 4c 29 N 4c 3.95 .
26 N 4c 30 N 4c 2.05 .
26 N 4c 31 N 4c 6.17 .
26 N 4c 32 N 4c 5.23 .
26 N 4c 33 N 4c 5.06 .
26 N 4c 34 N 4c 3.37 .
26 N 4c 35 N 4c 5.47 .
26 N 4c 36 N 4c 5.03 .
27 N 4c 28 N 4c 2.33 .
27 N 4c 29 N 4c 5.23 .
27 N 4c 30 N 4c 6.17 .
27 N 4c 31 N 4c 2.05 .
27 N 4c 32 N 4c 3.95 .
27 N 4c 33 N 4c 5.03 .
27 N 4c 34 N 4c 5.47 .
27 N 4c 35 N 4c 3.37 .
27 N 4c 36 N 4c 5.06 .
28 N 4c 29 N 4c 6.17 .
28 N 4c 30 N 4c 5.23 .
28 N 4c 31 N 4c 3.95 .
28 N 4c 32 N 4c 2.05 .
28 N 4c 33 N 4c 5.47 .
28 N 4c 34 N 4c 5.03 .
28 N 4c 35 N 4c 5.06 .
28 N 4c 36 N 4c 3.37 .
29 N 4c 30 N 4c 5.79 .
29 N 4c 31 N 4c 4.98 .
29 N 4c 32 N 4c 7.50 .
29 N 4c 33 N 4c 1.33 .
29 N 4c 34 N 4c 4.50 .
29 N 4c 35 N 4c 5.11 .
29 N 4c 36 N 4c 6.64 .
30 N 4c 31 N 4c 7.50 .
30 N 4c 32 N 4c 4.98 .
30 N 4c 33 N 4c 4.50 .
30 N 4c 34 N 4c 1.33 .
30 N 4c 35 N 4c 6.64 .
30 N 4c 36 N 4c 5.11 .
31 N 4c 32 N 4c 5.79 .
31 N 4c 33 N 4c 5.11 .
31 N 4c 34 N 4c 6.64 .
31 N 4c 35 N 4c 1.33 .
31 N 4c 36 N 4c 4.50 .
32 N 4c 33 N 4c 6.64 .
32 N 4c 34 N 4c 5.11 .
32 N 4c 35 N 4c 4.50 .
32 N 4c 36 N 4c 1.33 .
33 N 4c 34 N 4c 3.51 .
33 N 4c 35 N 4c 5.46 .
33 N 4c 36 N 4c 7.56 .
34 N 4c 35 N 4c 7.56 .
34 N 4c 36 N 4c 5.46 .
35 N 4c 36 N 4c 3.51 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1246094
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: