Material:

Fe(Co5N4)2

ID:

MMD-2718

Explore database:

Compounds with the same formula: Fe(Co5N4)2 (1 entry found)
Compounds with the same elements: Fe-Co-N (272 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

Fe(Co5N4)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

38

The number of inequivalent sites per unit cell

10

Structure search

MP

Lattice parameters:

a (Å)

13.9147

b (Å)

3.9520

c (Å)

6.3789

α (deg.)

90.000

β (deg.)

106.397

γ (deg.)

90.000

Volume (Å3)

336.518

Density (g/cm3)

7.473

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

269.6 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: Fe(Co5N4)2

1 entry found

Compounds with the same elements: Fe-Co-N

272 entries found

Binary compounds in Fe-Co system

11 entries found

Binary compounds in Fe-N system

38 entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.27 μB/cell

Averaged magnetic moment

0.06 μB/atom

Magnetic polarization, Js = μ0Ms

0.08 T (= 63.7 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 Fe 2d 0.000000 0.500000 0.500000 1.64 . .
2 Fe 2d 0.500000 0.000000 0.500000 1.64 . .
3 Co 4i 0.776083 0.000000 0.827646 -0.00 . .
4 Co 4i 0.723917 0.500000 0.172354 -0.00 . .
5 Co 4i 0.956369 0.000000 0.798543 -0.22 . .
6 Co 4i 0.543631 0.500000 0.201457 -0.22 . .
7 Co 4i 0.676813 0.000000 0.437731 0.02 . .
8 Co 4i 0.823187 0.500000 0.562269 0.02 . .
9 Co 4i 0.598286 0.000000 0.992808 -0.08 . .
10 Co 4i 0.901714 0.500000 0.007192 -0.08 . .
11 Co 4i 0.634649 0.500000 0.678766 0.00 . .
12 Co 4i 0.865351 0.000000 0.321234 0.00 . .
13 Co 4i 0.276083 0.500000 0.827646 -0.00 . .
14 Co 4i 0.223917 0.000000 0.172354 -0.00 . .
15 Co 4i 0.456369 0.500000 0.798543 -0.22 . .
16 Co 4i 0.043631 0.000000 0.201457 -0.22 . .
17 Co 4i 0.176813 0.500000 0.437731 0.02 . .
18 Co 4i 0.323187 0.000000 0.562269 0.02 . .
19 Co 4i 0.098286 0.500000 0.992808 -0.08 . .
20 Co 4i 0.401714 0.000000 0.007192 -0.08 . .
21 Co 4i 0.134649 0.000000 0.678766 0.00 . .
22 Co 4i 0.365351 0.500000 0.321234 0.00 . .
23 N 4i 0.897031 0.000000 0.049360 0.00 . .
24 N 4i 0.602969 0.500000 0.950640 0.00 . .
25 N 4i 0.821291 0.000000 0.578632 -0.01 . .
26 N 4i 0.678709 0.500000 0.421368 -0.01 . .
27 N 4i 0.636693 0.000000 0.710881 0.00 . .
28 N 4i 0.863307 0.500000 0.289119 0.00 . .
29 N 4i 0.957773 0.500000 0.762264 0.00 . .
30 N 4i 0.542227 0.000000 0.237736 0.00 . .
31 N 4i 0.397031 0.500000 0.049360 0.00 . .
32 N 4i 0.102969 0.000000 0.950640 0.00 . .
33 N 4i 0.321291 0.500000 0.578632 -0.01 . .
34 N 4i 0.178709 0.000000 0.421368 -0.01 . .
35 N 4i 0.136693 0.500000 0.710881 0.00 . .
36 N 4i 0.363307 0.000000 0.289119 0.00 . .
37 N 4i 0.457773 0.000000 0.762264 0.00 . .
38 N 4i 0.042227 0.500000 0.237736 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 Fe 2d 2 Fe 2d 7.23 .
1 Fe 2d 3 Co 4i 4.65 .
1 Fe 2d 4 Co 4i 3.82 .
1 Fe 2d 5 Co 4i 2.92 .
1 Fe 2d 6 Co 4i 6.09 .
1 Fe 2d 7 Co 4i 4.82 .
1 Fe 2d 8 Co 4i 2.60 .
1 Fe 2d 9 Co 4i 5.95 .
1 Fe 2d 10 Co 4i 3.05 .
1 Fe 2d 11 Co 4i 5.52 .
1 Fe 2d 12 Co 4i 2.74 .
1 Fe 2d 13 Co 4i 3.82 .
1 Fe 2d 14 Co 4i 4.65 .
1 Fe 2d 15 Co 4i 6.09 .
1 Fe 2d 16 Co 4i 2.92 .
1 Fe 2d 17 Co 4i 2.60 .
1 Fe 2d 18 Co 4i 4.82 .
1 Fe 2d 19 Co 4i 3.05 .
1 Fe 2d 20 Co 4i 5.95 .
1 Fe 2d 21 Co 4i 2.74 .
1 Fe 2d 22 Co 4i 5.52 .
1 Fe 2d 23 N 4i 3.45 .
1 Fe 2d 24 N 4i 5.65 .
1 Fe 2d 25 N 4i 3.32 .
1 Fe 2d 26 N 4i 4.36 .
1 Fe 2d 27 N 4i 5.93 .
1 Fe 2d 28 N 4i 2.00 .
1 Fe 2d 29 N 4i 1.92 .
1 Fe 2d 30 N 4i 6.42 .
1 Fe 2d 31 N 4i 5.65 .
1 Fe 2d 32 N 4i 3.45 .
1 Fe 2d 33 N 4i 4.36 .
1 Fe 2d 34 N 4i 3.32 .
1 Fe 2d 35 N 4i 2.00 .
1 Fe 2d 36 N 4i 5.93 .
1 Fe 2d 37 N 4i 6.42 .
1 Fe 2d 38 N 4i 1.92 .
2 Fe 2d 3 Co 4i 3.82 .
2 Fe 2d 4 Co 4i 4.65 .
2 Fe 2d 5 Co 4i 6.09 .
2 Fe 2d 6 Co 4i 2.92 .
2 Fe 2d 7 Co 4i 2.60 .
2 Fe 2d 8 Co 4i 4.82 .
2 Fe 2d 9 Co 4i 3.05 .
2 Fe 2d 10 Co 4i 5.95 .
2 Fe 2d 11 Co 4i 2.74 .
2 Fe 2d 12 Co 4i 5.52 .
2 Fe 2d 13 Co 4i 4.65 .
2 Fe 2d 14 Co 4i 3.82 .
2 Fe 2d 15 Co 4i 2.92 .
2 Fe 2d 16 Co 4i 6.09 .
2 Fe 2d 17 Co 4i 4.82 .
2 Fe 2d 18 Co 4i 2.60 .
2 Fe 2d 19 Co 4i 5.95 .
2 Fe 2d 20 Co 4i 3.05 .
2 Fe 2d 21 Co 4i 5.52 .
2 Fe 2d 22 Co 4i 2.74 .
2 Fe 2d 23 N 4i 5.65 .
2 Fe 2d 24 N 4i 3.45 .
2 Fe 2d 25 N 4i 4.36 .
2 Fe 2d 26 N 4i 3.32 .
2 Fe 2d 27 N 4i 2.00 .
2 Fe 2d 28 N 4i 5.93 .
2 Fe 2d 29 N 4i 6.42 .
2 Fe 2d 30 N 4i 1.92 .
2 Fe 2d 31 N 4i 3.45 .
2 Fe 2d 32 N 4i 5.65 .
2 Fe 2d 33 N 4i 3.32 .
2 Fe 2d 34 N 4i 4.36 .
2 Fe 2d 35 N 4i 5.93 .
2 Fe 2d 36 N 4i 2.00 .
2 Fe 2d 37 N 4i 1.92 .
2 Fe 2d 38 N 4i 6.42 .
3 Co 4i 4 Co 4i 3.19 .
3 Co 4i 5 Co 4i 2.57 .
3 Co 4i 6 Co 4i 4.80 .
3 Co 4i 7 Co 4i 2.48 .
3 Co 4i 8 Co 4i 2.80 .
3 Co 4i 9 Co 4i 2.95 .
3 Co 4i 10 Co 4i 2.67 .
3 Co 4i 11 Co 4i 2.76 .
3 Co 4i 12 Co 4i 3.04 .
3 Co 4i 13 Co 4i 7.23 .
3 Co 4i 14 Co 4i 5.99 .
3 Co 4i 15 Co 4i 4.82 .
3 Co 4i 16 Co 4i 3.81 .
3 Co 4i 17 Co 4i 6.16 .
3 Co 4i 18 Co 4i 6.05 .
3 Co 4i 19 Co 4i 4.74 .
3 Co 4i 20 Co 4i 5.64 .
3 Co 4i 21 Co 4i 5.34 .
3 Co 4i 22 Co 4i 6.05 .
3 Co 4i 23 N 4i 1.87 .
3 Co 4i 24 N 4i 3.37 .
3 Co 4i 25 N 4i 1.87 .
3 Co 4i 26 N 4i 3.24 .
3 Co 4i 27 N 4i 1.87 .
3 Co 4i 28 N 4i 3.47 .
3 Co 4i 29 N 4i 3.33 .
3 Co 4i 30 N 4i 4.22 .
3 Co 4i 31 N 4i 6.16 .
3 Co 4i 32 N 4i 4.39 .
3 Co 4i 33 N 4i 6.39 .
3 Co 4i 34 N 4i 5.81 .
3 Co 4i 35 N 4i 5.63 .
3 Co 4i 36 N 4i 5.80 .
3 Co 4i 37 N 4i 4.33 .
3 Co 4i 38 N 4i 4.36 .
4 Co 4i 5 Co 4i 4.80 .
4 Co 4i 6 Co 4i 2.57 .
4 Co 4i 7 Co 4i 2.80 .
4 Co 4i 8 Co 4i 2.48 .
4 Co 4i 9 Co 4i 2.67 .
4 Co 4i 10 Co 4i 2.95 .
4 Co 4i 11 Co 4i 3.04 .
4 Co 4i 12 Co 4i 2.76 .
4 Co 4i 13 Co 4i 5.99 .
4 Co 4i 14 Co 4i 7.23 .
4 Co 4i 15 Co 4i 3.81 .
4 Co 4i 16 Co 4i 4.82 .
4 Co 4i 17 Co 4i 6.05 .
4 Co 4i 18 Co 4i 6.16 .
4 Co 4i 19 Co 4i 5.64 .
4 Co 4i 20 Co 4i 4.74 .
4 Co 4i 21 Co 4i 6.05 .
4 Co 4i 22 Co 4i 5.34 .
4 Co 4i 23 N 4i 3.37 .
4 Co 4i 24 N 4i 1.87 .
4 Co 4i 25 N 4i 3.24 .
4 Co 4i 26 N 4i 1.87 .
4 Co 4i 27 N 4i 3.47 .
4 Co 4i 28 N 4i 1.87 .
4 Co 4i 29 N 4i 4.22 .
4 Co 4i 30 N 4i 3.33 .
4 Co 4i 31 N 4i 4.39 .
4 Co 4i 32 N 4i 6.16 .
4 Co 4i 33 N 4i 5.81 .
4 Co 4i 34 N 4i 6.39 .
4 Co 4i 35 N 4i 5.80 .
4 Co 4i 36 N 4i 5.63 .
4 Co 4i 37 N 4i 4.36 .
4 Co 4i 38 N 4i 4.33 .
5 Co 4i 6 Co 4i 6.25 .
5 Co 4i 7 Co 4i 3.92 .
5 Co 4i 8 Co 4i 2.83 .
5 Co 4i 9 Co 4i 5.46 .
5 Co 4i 10 Co 4i 2.61 .
5 Co 4i 11 Co 4i 4.75 .
5 Co 4i 12 Co 4i 2.95 .
5 Co 4i 13 Co 4i 4.82 .
5 Co 4i 14 Co 4i 3.81 .
5 Co 4i 15 Co 4i 7.23 .
5 Co 4i 16 Co 4i 2.51 .
5 Co 4i 17 Co 4i 4.75 .
5 Co 4i 18 Co 4i 5.72 .
5 Co 4i 19 Co 4i 2.82 .
5 Co 4i 20 Co 4i 5.96 .
5 Co 4i 21 Co 4i 2.79 .
5 Co 4i 22 Co 4i 6.06 .
5 Co 4i 23 N 4i 2.00 .
5 Co 4i 24 N 4i 5.63 .
5 Co 4i 25 N 4i 2.00 .
5 Co 4i 26 N 4i 4.40 .
5 Co 4i 27 N 4i 4.32 .
5 Co 4i 28 N 4i 3.71 .
5 Co 4i 29 N 4i 1.99 .
5 Co 4i 30 N 4i 5.86 .
5 Co 4i 31 N 4i 6.21 .
5 Co 4i 32 N 4i 2.00 .
5 Co 4i 33 N 4i 5.97 .
5 Co 4i 34 N 4i 4.29 .
5 Co 4i 35 N 4i 3.36 .
5 Co 4i 36 N 4i 5.64 .
5 Co 4i 37 N 4i 6.88 .
5 Co 4i 38 N 4i 3.36 .
6 Co 4i 7 Co 4i 2.83 .
6 Co 4i 8 Co 4i 3.92 .
6 Co 4i 9 Co 4i 2.61 .
6 Co 4i 10 Co 4i 5.46 .
6 Co 4i 11 Co 4i 2.95 .
6 Co 4i 12 Co 4i 4.75 .
6 Co 4i 13 Co 4i 3.81 .
6 Co 4i 14 Co 4i 4.82 .
6 Co 4i 15 Co 4i 2.51 .
6 Co 4i 16 Co 4i 7.23 .
6 Co 4i 17 Co 4i 5.72 .
6 Co 4i 18 Co 4i 4.75 .
6 Co 4i 19 Co 4i 5.96 .
6 Co 4i 20 Co 4i 2.82 .
6 Co 4i 21 Co 4i 6.06 .
6 Co 4i 22 Co 4i 2.79 .
6 Co 4i 23 N 4i 5.63 .
6 Co 4i 24 N 4i 2.00 .
6 Co 4i 25 N 4i 4.40 .
6 Co 4i 26 N 4i 2.00 .
6 Co 4i 27 N 4i 3.71 .
6 Co 4i 28 N 4i 4.32 .
6 Co 4i 29 N 4i 5.86 .
6 Co 4i 30 N 4i 1.99 .
6 Co 4i 31 N 4i 2.00 .
6 Co 4i 32 N 4i 6.21 .
6 Co 4i 33 N 4i 4.29 .
6 Co 4i 34 N 4i 5.97 .
6 Co 4i 35 N 4i 5.64 .
6 Co 4i 36 N 4i 3.36 .
6 Co 4i 37 N 4i 3.36 .
6 Co 4i 38 N 4i 6.88 .
7 Co 4i 8 Co 4i 2.79 .
7 Co 4i 9 Co 4i 2.74 .
7 Co 4i 10 Co 4i 4.52 .
7 Co 4i 11 Co 4i 2.67 .
7 Co 4i 12 Co 4i 2.92 .
7 Co 4i 13 Co 4i 6.16 .
7 Co 4i 14 Co 4i 6.05 .
7 Co 4i 15 Co 4i 4.75 .
7 Co 4i 16 Co 4i 5.72 .
7 Co 4i 17 Co 4i 7.23 .
7 Co 4i 18 Co 4i 5.20 .
7 Co 4i 19 Co 4i 6.25 .
7 Co 4i 20 Co 4i 4.03 .
7 Co 4i 21 Co 4i 6.12 .
7 Co 4i 22 Co 4i 4.63 .
7 Co 4i 23 N 4i 4.23 .
7 Co 4i 24 N 4i 3.58 .
7 Co 4i 25 N 4i 1.96 .
7 Co 4i 26 N 4i 1.98 .
7 Co 4i 27 N 4i 1.97 .
7 Co 4i 28 N 4i 3.60 .
7 Co 4i 29 N 4i 4.35 .
7 Co 4i 30 N 4i 1.95 .
7 Co 4i 31 N 4i 4.44 .
7 Co 4i 32 N 4i 5.91 .
7 Co 4i 33 N 4i 5.63 .
7 Co 4i 34 N 4i 6.90 .
7 Co 4i 35 N 4i 6.45 .
7 Co 4i 36 N 4i 4.19 .
7 Co 4i 37 N 4i 4.14 .
7 Co 4i 38 N 4i 5.92 .
8 Co 4i 9 Co 4i 4.52 .
8 Co 4i 10 Co 4i 2.74 .
8 Co 4i 11 Co 4i 2.92 .
8 Co 4i 12 Co 4i 2.67 .
8 Co 4i 13 Co 4i 6.05 .
8 Co 4i 14 Co 4i 6.16 .
8 Co 4i 15 Co 4i 5.72 .
8 Co 4i 16 Co 4i 4.75 .
8 Co 4i 17 Co 4i 5.20 .
8 Co 4i 18 Co 4i 7.23 .
8 Co 4i 19 Co 4i 4.03 .
8 Co 4i 20 Co 4i 6.25 .
8 Co 4i 21 Co 4i 4.63 .
8 Co 4i 22 Co 4i 6.12 .
8 Co 4i 23 N 4i 3.58 .
8 Co 4i 24 N 4i 4.23 .
8 Co 4i 25 N 4i 1.98 .
8 Co 4i 26 N 4i 1.96 .
8 Co 4i 27 N 4i 3.60 .
8 Co 4i 28 N 4i 1.97 .
8 Co 4i 29 N 4i 1.95 .
8 Co 4i 30 N 4i 4.35 .
8 Co 4i 31 N 4i 5.91 .
8 Co 4i 32 N 4i 4.44 .
8 Co 4i 33 N 4i 6.90 .
8 Co 4i 34 N 4i 5.63 .
8 Co 4i 35 N 4i 4.19 .
8 Co 4i 36 N 4i 6.45 .
8 Co 4i 37 N 4i 5.92 .
8 Co 4i 38 N 4i 4.14 .
9 Co 4i 10 Co 4i 4.64 .
9 Co 4i 11 Co 4i 2.96 .
9 Co 4i 12 Co 4i 3.72 .
9 Co 4i 13 Co 4i 4.74 .
9 Co 4i 14 Co 4i 5.64 .
9 Co 4i 15 Co 4i 2.82 .
9 Co 4i 16 Co 4i 5.96 .
9 Co 4i 17 Co 4i 6.25 .
9 Co 4i 18 Co 4i 4.03 .
9 Co 4i 19 Co 4i 7.23 .
9 Co 4i 20 Co 4i 2.76 .
9 Co 4i 21 Co 4i 6.19 .
9 Co 4i 22 Co 4i 4.76 .
9 Co 4i 23 N 4i 4.07 .
9 Co 4i 24 N 4i 2.00 .
9 Co 4i 25 N 4i 4.13 .
9 Co 4i 26 N 4i 3.30 .
9 Co 4i 27 N 4i 2.02 .
9 Co 4i 28 N 4i 4.14 .
9 Co 4i 29 N 4i 5.94 .
9 Co 4i 30 N 4i 1.93 .
9 Co 4i 31 N 4i 3.53 .
9 Co 4i 32 N 4i 6.82 .
9 Co 4i 33 N 4i 4.47 .
9 Co 4i 34 N 4i 5.95 .
9 Co 4i 35 N 4i 6.47 .
9 Co 4i 36 N 4i 4.21 .
9 Co 4i 37 N 4i 2.09 .
9 Co 4i 38 N 4i 6.25 .
10 Co 4i 11 Co 4i 3.72 .
10 Co 4i 12 Co 4i 2.96 .
10 Co 4i 13 Co 4i 5.64 .
10 Co 4i 14 Co 4i 4.74 .
10 Co 4i 15 Co 4i 5.96 .
10 Co 4i 16 Co 4i 2.82 .
10 Co 4i 17 Co 4i 4.03 .
10 Co 4i 18 Co 4i 6.25 .
10 Co 4i 19 Co 4i 2.76 .
10 Co 4i 20 Co 4i 7.23 .
10 Co 4i 21 Co 4i 4.76 .
10 Co 4i 22 Co 4i 6.19 .
10 Co 4i 23 N 4i 2.00 .
10 Co 4i 24 N 4i 4.07 .
10 Co 4i 25 N 4i 3.30 .
10 Co 4i 26 N 4i 4.13 .
10 Co 4i 27 N 4i 4.14 .
10 Co 4i 28 N 4i 2.02 .
10 Co 4i 29 N 4i 1.93 .
10 Co 4i 30 N 4i 5.94 .
10 Co 4i 31 N 4i 6.82 .
10 Co 4i 32 N 4i 3.53 .
10 Co 4i 33 N 4i 5.95 .
10 Co 4i 34 N 4i 4.47 .
10 Co 4i 35 N 4i 4.21 .
10 Co 4i 36 N 4i 6.47 .
10 Co 4i 37 N 4i 6.25 .
10 Co 4i 38 N 4i 2.09 .
11 Co 4i 12 Co 4i 4.85 .
11 Co 4i 13 Co 4i 5.34 .
11 Co 4i 14 Co 4i 6.05 .
11 Co 4i 15 Co 4i 2.79 .
11 Co 4i 16 Co 4i 6.06 .
11 Co 4i 17 Co 4i 6.12 .
11 Co 4i 18 Co 4i 4.63 .
11 Co 4i 19 Co 4i 6.19 .
11 Co 4i 20 Co 4i 4.76 .
11 Co 4i 21 Co 4i 7.23 .
11 Co 4i 22 Co 4i 3.80 .
11 Co 4i 23 N 4i 4.24 .
11 Co 4i 24 N 4i 1.91 .
11 Co 4i 25 N 4i 3.46 .
11 Co 4i 26 N 4i 1.91 .
11 Co 4i 27 N 4i 1.99 .
11 Co 4i 28 N 4i 4.28 .
11 Co 4i 29 N 4i 4.38 .
11 Co 4i 30 N 4i 3.38 .
11 Co 4i 31 N 4i 4.42 .
11 Co 4i 32 N 4i 6.56 .
11 Co 4i 33 N 4i 4.22 .
11 Co 4i 34 N 4i 6.40 .
11 Co 4i 35 N 4i 6.93 .
11 Co 4i 36 N 4i 4.36 .
11 Co 4i 37 N 4i 3.31 .
11 Co 4i 38 N 4i 5.78 .
12 Co 4i 13 Co 4i 6.05 .
12 Co 4i 14 Co 4i 5.34 .
12 Co 4i 15 Co 4i 6.06 .
12 Co 4i 16 Co 4i 2.79 .
12 Co 4i 17 Co 4i 4.63 .
12 Co 4i 18 Co 4i 6.12 .
12 Co 4i 19 Co 4i 4.76 .
12 Co 4i 20 Co 4i 6.19 .
12 Co 4i 21 Co 4i 3.80 .
12 Co 4i 22 Co 4i 7.23 .
12 Co 4i 23 N 4i 1.91 .
12 Co 4i 24 N 4i 4.24 .
12 Co 4i 25 N 4i 1.91 .
12 Co 4i 26 N 4i 3.46 .
12 Co 4i 27 N 4i 4.28 .
12 Co 4i 28 N 4i 1.99 .
12 Co 4i 29 N 4i 3.38 .
12 Co 4i 30 N 4i 4.38 .
12 Co 4i 31 N 4i 6.56 .
12 Co 4i 32 N 4i 4.42 .
12 Co 4i 33 N 4i 6.40 .
12 Co 4i 34 N 4i 4.22 .
12 Co 4i 35 N 4i 4.36 .
12 Co 4i 36 N 4i 6.93 .
12 Co 4i 37 N 4i 5.78 .
12 Co 4i 38 N 4i 3.31 .
13 Co 4i 14 Co 4i 3.19 .
13 Co 4i 15 Co 4i 2.57 .
13 Co 4i 16 Co 4i 4.80 .
13 Co 4i 17 Co 4i 2.48 .
13 Co 4i 18 Co 4i 2.80 .
13 Co 4i 19 Co 4i 2.95 .
13 Co 4i 20 Co 4i 2.67 .
13 Co 4i 21 Co 4i 2.76 .
13 Co 4i 22 Co 4i 3.04 .
13 Co 4i 23 N 4i 6.16 .
13 Co 4i 24 N 4i 4.39 .
13 Co 4i 25 N 4i 6.39 .
13 Co 4i 26 N 4i 5.81 .
13 Co 4i 27 N 4i 5.63 .
13 Co 4i 28 N 4i 5.80 .
13 Co 4i 29 N 4i 4.33 .
13 Co 4i 30 N 4i 4.36 .
13 Co 4i 31 N 4i 1.87 .
13 Co 4i 32 N 4i 3.37 .
13 Co 4i 33 N 4i 1.87 .
13 Co 4i 34 N 4i 3.24 .
13 Co 4i 35 N 4i 1.87 .
13 Co 4i 36 N 4i 3.47 .
13 Co 4i 37 N 4i 3.33 .
13 Co 4i 38 N 4i 4.22 .
14 Co 4i 15 Co 4i 4.80 .
14 Co 4i 16 Co 4i 2.57 .
14 Co 4i 17 Co 4i 2.80 .
14 Co 4i 18 Co 4i 2.48 .
14 Co 4i 19 Co 4i 2.67 .
14 Co 4i 20 Co 4i 2.95 .
14 Co 4i 21 Co 4i 3.04 .
14 Co 4i 22 Co 4i 2.76 .
14 Co 4i 23 N 4i 4.39 .
14 Co 4i 24 N 4i 6.16 .
14 Co 4i 25 N 4i 5.81 .
14 Co 4i 26 N 4i 6.39 .
14 Co 4i 27 N 4i 5.80 .
14 Co 4i 28 N 4i 5.63 .
14 Co 4i 29 N 4i 4.36 .
14 Co 4i 30 N 4i 4.33 .
14 Co 4i 31 N 4i 3.37 .
14 Co 4i 32 N 4i 1.87 .
14 Co 4i 33 N 4i 3.24 .
14 Co 4i 34 N 4i 1.87 .
14 Co 4i 35 N 4i 3.47 .
14 Co 4i 36 N 4i 1.87 .
14 Co 4i 37 N 4i 4.22 .
14 Co 4i 38 N 4i 3.33 .
15 Co 4i 16 Co 4i 6.25 .
15 Co 4i 17 Co 4i 3.92 .
15 Co 4i 18 Co 4i 2.83 .
15 Co 4i 19 Co 4i 5.46 .
15 Co 4i 20 Co 4i 2.61 .
15 Co 4i 21 Co 4i 4.75 .
15 Co 4i 22 Co 4i 2.95 .
15 Co 4i 23 N 4i 6.21 .
15 Co 4i 24 N 4i 2.00 .
15 Co 4i 25 N 4i 5.97 .
15 Co 4i 26 N 4i 4.29 .
15 Co 4i 27 N 4i 3.36 .
15 Co 4i 28 N 4i 5.64 .
15 Co 4i 29 N 4i 6.88 .
15 Co 4i 30 N 4i 3.36 .
15 Co 4i 31 N 4i 2.00 .
15 Co 4i 32 N 4i 5.63 .
15 Co 4i 33 N 4i 2.00 .
15 Co 4i 34 N 4i 4.40 .
15 Co 4i 35 N 4i 4.32 .
15 Co 4i 36 N 4i 3.71 .
15 Co 4i 37 N 4i 1.99 .
15 Co 4i 38 N 4i 5.86 .
16 Co 4i 17 Co 4i 2.83 .
16 Co 4i 18 Co 4i 3.92 .
16 Co 4i 19 Co 4i 2.61 .
16 Co 4i 20 Co 4i 5.46 .
16 Co 4i 21 Co 4i 2.95 .
16 Co 4i 22 Co 4i 4.75 .
16 Co 4i 23 N 4i 2.00 .
16 Co 4i 24 N 4i 6.21 .
16 Co 4i 25 N 4i 4.29 .
16 Co 4i 26 N 4i 5.97 .
16 Co 4i 27 N 4i 5.64 .
16 Co 4i 28 N 4i 3.36 .
16 Co 4i 29 N 4i 3.36 .
16 Co 4i 30 N 4i 6.88 .
16 Co 4i 31 N 4i 5.63 .
16 Co 4i 32 N 4i 2.00 .
16 Co 4i 33 N 4i 4.40 .
16 Co 4i 34 N 4i 2.00 .
16 Co 4i 35 N 4i 3.71 .
16 Co 4i 36 N 4i 4.32 .
16 Co 4i 37 N 4i 5.86 .
16 Co 4i 38 N 4i 1.99 .
17 Co 4i 18 Co 4i 2.79 .
17 Co 4i 19 Co 4i 2.74 .
17 Co 4i 20 Co 4i 4.52 .
17 Co 4i 21 Co 4i 2.67 .
17 Co 4i 22 Co 4i 2.92 .
17 Co 4i 23 N 4i 4.44 .
17 Co 4i 24 N 4i 5.91 .
17 Co 4i 25 N 4i 5.63 .
17 Co 4i 26 N 4i 6.90 .
17 Co 4i 27 N 4i 6.45 .
17 Co 4i 28 N 4i 4.19 .
17 Co 4i 29 N 4i 4.14 .
17 Co 4i 30 N 4i 5.92 .
17 Co 4i 31 N 4i 4.23 .
17 Co 4i 32 N 4i 3.58 .
17 Co 4i 33 N 4i 1.96 .
17 Co 4i 34 N 4i 1.98 .
17 Co 4i 35 N 4i 1.97 .
17 Co 4i 36 N 4i 3.60 .
17 Co 4i 37 N 4i 4.35 .
17 Co 4i 38 N 4i 1.95 .
18 Co 4i 19 Co 4i 4.52 .
18 Co 4i 20 Co 4i 2.74 .
18 Co 4i 21 Co 4i 2.92 .
18 Co 4i 22 Co 4i 2.67 .
18 Co 4i 23 N 4i 5.91 .
18 Co 4i 24 N 4i 4.44 .
18 Co 4i 25 N 4i 6.90 .
18 Co 4i 26 N 4i 5.63 .
18 Co 4i 27 N 4i 4.19 .
18 Co 4i 28 N 4i 6.45 .
18 Co 4i 29 N 4i 5.92 .
18 Co 4i 30 N 4i 4.14 .
18 Co 4i 31 N 4i 3.58 .
18 Co 4i 32 N 4i 4.23 .
18 Co 4i 33 N 4i 1.98 .
18 Co 4i 34 N 4i 1.96 .
18 Co 4i 35 N 4i 3.60 .
18 Co 4i 36 N 4i 1.97 .
18 Co 4i 37 N 4i 1.95 .
18 Co 4i 38 N 4i 4.35 .
19 Co 4i 20 Co 4i 4.64 .
19 Co 4i 21 Co 4i 2.96 .
19 Co 4i 22 Co 4i 3.72 .
19 Co 4i 23 N 4i 3.53 .
19 Co 4i 24 N 4i 6.82 .
19 Co 4i 25 N 4i 4.47 .
19 Co 4i 26 N 4i 5.95 .
19 Co 4i 27 N 4i 6.47 .
19 Co 4i 28 N 4i 4.21 .
19 Co 4i 29 N 4i 2.09 .
19 Co 4i 30 N 4i 6.25 .
19 Co 4i 31 N 4i 4.07 .
19 Co 4i 32 N 4i 2.00 .
19 Co 4i 33 N 4i 4.13 .
19 Co 4i 34 N 4i 3.30 .
19 Co 4i 35 N 4i 2.02 .
19 Co 4i 36 N 4i 4.14 .
19 Co 4i 37 N 4i 5.94 .
19 Co 4i 38 N 4i 1.93 .
20 Co 4i 21 Co 4i 3.72 .
20 Co 4i 22 Co 4i 2.96 .
20 Co 4i 23 N 4i 6.82 .
20 Co 4i 24 N 4i 3.53 .
20 Co 4i 25 N 4i 5.95 .
20 Co 4i 26 N 4i 4.47 .
20 Co 4i 27 N 4i 4.21 .
20 Co 4i 28 N 4i 6.47 .
20 Co 4i 29 N 4i 6.25 .
20 Co 4i 30 N 4i 2.09 .
20 Co 4i 31 N 4i 2.00 .
20 Co 4i 32 N 4i 4.07 .
20 Co 4i 33 N 4i 3.30 .
20 Co 4i 34 N 4i 4.13 .
20 Co 4i 35 N 4i 4.14 .
20 Co 4i 36 N 4i 2.02 .
20 Co 4i 37 N 4i 1.93 .
20 Co 4i 38 N 4i 5.94 .
21 Co 4i 22 Co 4i 4.85 .
21 Co 4i 23 N 4i 4.42 .
21 Co 4i 24 N 4i 6.56 .
21 Co 4i 25 N 4i 4.22 .
21 Co 4i 26 N 4i 6.40 .
21 Co 4i 27 N 4i 6.93 .
21 Co 4i 28 N 4i 4.36 .
21 Co 4i 29 N 4i 3.31 .
21 Co 4i 30 N 4i 5.78 .
21 Co 4i 31 N 4i 4.24 .
21 Co 4i 32 N 4i 1.91 .
21 Co 4i 33 N 4i 3.46 .
21 Co 4i 34 N 4i 1.91 .
21 Co 4i 35 N 4i 1.99 .
21 Co 4i 36 N 4i 4.28 .
21 Co 4i 37 N 4i 4.38 .
21 Co 4i 38 N 4i 3.38 .
22 Co 4i 23 N 4i 6.56 .
22 Co 4i 24 N 4i 4.42 .
22 Co 4i 25 N 4i 6.40 .
22 Co 4i 26 N 4i 4.22 .
22 Co 4i 27 N 4i 4.36 .
22 Co 4i 28 N 4i 6.93 .
22 Co 4i 29 N 4i 5.78 .
22 Co 4i 30 N 4i 3.31 .
22 Co 4i 31 N 4i 1.91 .
22 Co 4i 32 N 4i 4.24 .
22 Co 4i 33 N 4i 1.91 .
22 Co 4i 34 N 4i 3.46 .
22 Co 4i 35 N 4i 4.28 .
22 Co 4i 36 N 4i 1.99 .
22 Co 4i 37 N 4i 3.38 .
22 Co 4i 38 N 4i 4.38 .
23 N 4i 24 N 4i 4.43 .
23 N 4i 25 N 4i 2.89 .
23 N 4i 26 N 4i 4.72 .
23 N 4i 27 N 4i 3.66 .
23 N 4i 28 N 4i 2.62 .
23 N 4i 29 N 4i 2.97 .
23 N 4i 30 N 4i 5.40 .
23 N 4i 31 N 4i 7.23 .
23 N 4i 32 N 4i 3.10 .
23 N 4i 33 N 4i 6.24 .
23 N 4i 34 N 4i 3.97 .
23 N 4i 35 N 4i 4.87 .
23 N 4i 36 N 4i 6.23 .
23 N 4i 37 N 4i 5.86 .
23 N 4i 38 N 4i 2.84 .
24 N 4i 25 N 4i 4.72 .
24 N 4i 26 N 4i 2.89 .
24 N 4i 27 N 4i 2.62 .
24 N 4i 28 N 4i 3.66 .
24 N 4i 29 N 4i 5.40 .
24 N 4i 30 N 4i 2.97 .
24 N 4i 31 N 4i 3.10 .
24 N 4i 32 N 4i 7.23 .
24 N 4i 33 N 4i 3.97 .
24 N 4i 34 N 4i 6.24 .
24 N 4i 35 N 4i 6.23 .
24 N 4i 36 N 4i 4.87 .
24 N 4i 37 N 4i 2.84 .
24 N 4i 38 N 4i 5.86 .
25 N 4i 26 N 4i 2.78 .
25 N 4i 27 N 4i 2.92 .
25 N 4i 28 N 4i 2.88 .
25 N 4i 29 N 4i 2.76 .
25 N 4i 30 N 4i 3.88 .
25 N 4i 31 N 4i 6.24 .
25 N 4i 32 N 4i 3.97 .
25 N 4i 33 N 4i 7.23 .
25 N 4i 34 N 4i 5.34 .
25 N 4i 35 N 4i 4.67 .
25 N 4i 36 N 4i 6.11 .
25 N 4i 37 N 4i 5.50 .
25 N 4i 38 N 4i 4.68 .
26 N 4i 27 N 4i 2.88 .
26 N 4i 28 N 4i 2.92 .
26 N 4i 29 N 4i 3.88 .
26 N 4i 30 N 4i 2.76 .
26 N 4i 31 N 4i 3.97 .
26 N 4i 32 N 4i 6.24 .
26 N 4i 33 N 4i 5.34 .
26 N 4i 34 N 4i 7.23 .
26 N 4i 35 N 4i 6.11 .
26 N 4i 36 N 4i 4.67 .
26 N 4i 37 N 4i 4.68 .
26 N 4i 38 N 4i 5.50 .
27 N 4i 28 N 4i 4.57 .
27 N 4i 29 N 4i 4.81 .
27 N 4i 30 N 4i 2.93 .
27 N 4i 31 N 4i 4.87 .
27 N 4i 32 N 4i 6.23 .
27 N 4i 33 N 4i 4.67 .
27 N 4i 34 N 4i 6.11 .
27 N 4i 35 N 4i 7.23 .
27 N 4i 36 N 4i 3.99 .
27 N 4i 37 N 4i 2.60 .
27 N 4i 38 N 4i 6.03 .
28 N 4i 29 N 4i 2.93 .
28 N 4i 30 N 4i 4.81 .
28 N 4i 31 N 4i 6.23 .
28 N 4i 32 N 4i 4.87 .
28 N 4i 33 N 4i 6.11 .
28 N 4i 34 N 4i 4.67 .
28 N 4i 35 N 4i 3.99 .
28 N 4i 36 N 4i 7.23 .
28 N 4i 37 N 4i 6.03 .
28 N 4i 38 N 4i 2.60 .
29 N 4i 30 N 4i 6.13 .
29 N 4i 31 N 4i 5.86 .
29 N 4i 32 N 4i 2.84 .
29 N 4i 33 N 4i 5.50 .
29 N 4i 34 N 4i 4.68 .
29 N 4i 35 N 4i 2.60 .
29 N 4i 36 N 4i 6.03 .
29 N 4i 37 N 4i 7.23 .
29 N 4i 38 N 4i 2.93 .
30 N 4i 31 N 4i 2.84 .
30 N 4i 32 N 4i 5.86 .
30 N 4i 33 N 4i 4.68 .
30 N 4i 34 N 4i 5.50 .
30 N 4i 35 N 4i 6.03 .
30 N 4i 36 N 4i 2.60 .
30 N 4i 37 N 4i 2.93 .
30 N 4i 38 N 4i 7.23 .
31 N 4i 32 N 4i 4.43 .
31 N 4i 33 N 4i 2.89 .
31 N 4i 34 N 4i 4.72 .
31 N 4i 35 N 4i 3.66 .
31 N 4i 36 N 4i 2.62 .
31 N 4i 37 N 4i 2.97 .
31 N 4i 38 N 4i 5.40 .
32 N 4i 33 N 4i 4.72 .
32 N 4i 34 N 4i 2.89 .
32 N 4i 35 N 4i 2.62 .
32 N 4i 36 N 4i 3.66 .
32 N 4i 37 N 4i 5.40 .
32 N 4i 38 N 4i 2.97 .
33 N 4i 34 N 4i 2.78 .
33 N 4i 35 N 4i 2.92 .
33 N 4i 36 N 4i 2.88 .
33 N 4i 37 N 4i 2.76 .
33 N 4i 38 N 4i 3.88 .
34 N 4i 35 N 4i 2.88 .
34 N 4i 36 N 4i 2.92 .
34 N 4i 37 N 4i 3.88 .
34 N 4i 38 N 4i 2.76 .
35 N 4i 36 N 4i 4.57 .
35 N 4i 37 N 4i 4.81 .
35 N 4i 38 N 4i 2.93 .
36 N 4i 37 N 4i 2.93 .
36 N 4i 38 N 4i 4.81 .
37 N 4i 38 N 4i 6.13 .
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-1247046
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