Material:

Fe10CoN8

ID:

MMD-2717

Explore database:

Compounds with the same formula: Fe10CoN8 (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

Fe10CoN8

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)

17.1714

b (Å)

3.7883

c (Å)

6.0175

α (deg.)

90.000

β (deg.)

109.877

γ (deg.)

90.000

Volume (Å3)

368.126

Density (g/cm3)

6.581

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

170.1 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: Fe10CoN8

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

21.48 μB/cell

Averaged magnetic moment

0.57 μB/atom

Magnetic polarization, Js = μ0Ms

0.68 T (= 541.1 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 Fe 4i 0.822337 0.000000 0.864285 -0.09 . .
2 Fe 4i 0.677663 0.500000 0.135715 -0.09 . .
3 Fe 4i 0.982675 0.000000 0.216423 1.05 . .
4 Fe 4i 0.517325 0.500000 0.783577 1.05 . .
5 Fe 4i 0.651690 0.000000 0.792034 1.69 . .
6 Fe 4i 0.848310 0.500000 0.207966 1.69 . .
7 Fe 4i 0.574178 0.000000 0.161306 1.78 . .
8 Fe 4i 0.925822 0.500000 0.838694 1.78 . .
9 Fe 4i 0.697925 0.500000 0.576713 0.31 . .
10 Fe 4i 0.802075 0.000000 0.423287 0.31 . .
11 Fe 4i 0.322337 0.500000 0.864285 -0.09 . .
12 Fe 4i 0.177663 0.000000 0.135715 -0.09 . .
13 Fe 4i 0.482675 0.500000 0.216423 1.05 . .
14 Fe 4i 0.017325 0.000000 0.783577 1.05 . .
15 Fe 4i 0.151690 0.500000 0.792034 1.69 . .
16 Fe 4i 0.348310 0.000000 0.207966 1.69 . .
17 Fe 4i 0.074178 0.500000 0.161306 1.78 . .
18 Fe 4i 0.425822 0.000000 0.838694 1.78 . .
19 Fe 4i 0.197925 0.000000 0.576713 0.31 . .
20 Fe 4i 0.302075 0.500000 0.423287 0.31 . .
21 Co 2d 0.000000 0.500000 0.500000 0.14 . .
22 Co 2d 0.500000 0.000000 0.500000 0.14 . .
23 N 4i 0.897394 0.000000 0.708489 -0.03 . .
24 N 4i 0.602606 0.500000 0.291511 -0.03 . .
25 N 4i 0.858420 0.000000 0.188872 0.02 . .
26 N 4i 0.641580 0.500000 0.811128 0.02 . .
27 N 4i 0.725524 0.000000 0.621256 0.01 . .
28 N 4i 0.774476 0.500000 0.378744 0.01 . .
29 N 4i 0.962862 0.500000 0.182341 -0.01 . .
30 N 4i 0.537138 0.000000 0.817659 -0.01 . .
31 N 4i 0.397394 0.500000 0.708489 -0.03 . .
32 N 4i 0.102606 0.000000 0.291511 -0.03 . .
33 N 4i 0.358420 0.500000 0.188872 0.02 . .
34 N 4i 0.141580 0.000000 0.811128 0.02 . .
35 N 4i 0.225524 0.500000 0.621256 0.01 . .
36 N 4i 0.274476 0.000000 0.378744 0.01 . .
37 N 4i 0.462862 0.000000 0.182341 -0.01 . .
38 N 4i 0.037138 0.500000 0.817659 -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 Fe 4i 2 Fe 4i 3.90 .
1 Fe 4i 3 Fe 4i 2.85 .
1 Fe 4i 4 Fe 4i 5.43 .
1 Fe 4i 5 Fe 4i 2.81 .
1 Fe 4i 6 Fe 4i 2.73 .
1 Fe 4i 7 Fe 4i 4.88 .
1 Fe 4i 8 Fe 4i 2.64 .
1 Fe 4i 9 Fe 4i 2.94 .
1 Fe 4i 10 Fe 4i 2.56 .
1 Fe 4i 11 Fe 4i 8.79 .
1 Fe 4i 12 Fe 4i 5.75 .
1 Fe 4i 13 Fe 4i 6.11 .
1 Fe 4i 14 Fe 4i 3.54 .
1 Fe 4i 15 Fe 4i 6.12 .
1 Fe 4i 16 Fe 4i 7.75 .
1 Fe 4i 17 Fe 4i 4.50 .
1 Fe 4i 18 Fe 4i 6.76 .
1 Fe 4i 19 Fe 4i 6.42 .
1 Fe 4i 20 Fe 4i 8.00 .
1 Fe 4i 21 Co 2d 4.43 .
1 Fe 4i 22 Co 2d 5.21 .
1 Fe 4i 23 N 4i 1.83 .
1 Fe 4i 24 N 4i 4.57 .
1 Fe 4i 25 N 4i 1.84 .
1 Fe 4i 26 N 4i 3.56 .
1 Fe 4i 27 N 4i 1.80 .
1 Fe 4i 28 N 4i 3.34 .
1 Fe 4i 29 N 4i 3.15 .
1 Fe 4i 30 N 4i 4.81 .
1 Fe 4i 31 N 4i 7.28 .
1 Fe 4i 32 N 4i 4.62 .
1 Fe 4i 33 N 4i 7.85 .
1 Fe 4i 34 N 4i 5.60 .
1 Fe 4i 35 N 4i 7.13 .
1 Fe 4i 36 N 4i 7.32 .
1 Fe 4i 37 N 4i 6.14 .
1 Fe 4i 38 N 4i 4.24 .
2 Fe 4i 3 Fe 4i 5.43 .
2 Fe 4i 4 Fe 4i 2.85 .
2 Fe 4i 5 Fe 4i 2.73 .
2 Fe 4i 6 Fe 4i 2.81 .
2 Fe 4i 7 Fe 4i 2.64 .
2 Fe 4i 8 Fe 4i 4.88 .
2 Fe 4i 9 Fe 4i 2.56 .
2 Fe 4i 10 Fe 4i 2.94 .
2 Fe 4i 11 Fe 4i 5.75 .
2 Fe 4i 12 Fe 4i 8.79 .
2 Fe 4i 13 Fe 4i 3.54 .
2 Fe 4i 14 Fe 4i 6.11 .
2 Fe 4i 15 Fe 4i 7.75 .
2 Fe 4i 16 Fe 4i 6.12 .
2 Fe 4i 17 Fe 4i 6.76 .
2 Fe 4i 18 Fe 4i 4.50 .
2 Fe 4i 19 Fe 4i 8.00 .
2 Fe 4i 20 Fe 4i 6.42 .
2 Fe 4i 21 Co 2d 5.21 .
2 Fe 4i 22 Co 2d 4.43 .
2 Fe 4i 23 N 4i 4.57 .
2 Fe 4i 24 N 4i 1.83 .
2 Fe 4i 25 N 4i 3.56 .
2 Fe 4i 26 N 4i 1.84 .
2 Fe 4i 27 N 4i 3.34 .
2 Fe 4i 28 N 4i 1.80 .
2 Fe 4i 29 N 4i 4.81 .
2 Fe 4i 30 N 4i 3.15 .
2 Fe 4i 31 N 4i 4.62 .
2 Fe 4i 32 N 4i 7.28 .
2 Fe 4i 33 N 4i 5.60 .
2 Fe 4i 34 N 4i 7.85 .
2 Fe 4i 35 N 4i 7.32 .
2 Fe 4i 36 N 4i 7.13 .
2 Fe 4i 37 N 4i 4.24 .
2 Fe 4i 38 N 4i 6.14 .
3 Fe 4i 4 Fe 4i 7.75 .
3 Fe 4i 5 Fe 4i 5.38 .
3 Fe 4i 6 Fe 4i 2.97 .
3 Fe 4i 7 Fe 4i 6.91 .
3 Fe 4i 8 Fe 4i 2.86 .
3 Fe 4i 9 Fe 4i 5.43 .
3 Fe 4i 10 Fe 4i 3.71 .
3 Fe 4i 11 Fe 4i 6.11 .
3 Fe 4i 12 Fe 4i 3.54 .
3 Fe 4i 13 Fe 4i 8.79 .
3 Fe 4i 14 Fe 4i 2.86 .
3 Fe 4i 15 Fe 4i 4.14 .
3 Fe 4i 16 Fe 4i 6.30 .
3 Fe 4i 17 Fe 4i 2.55 .
3 Fe 4i 18 Fe 4i 7.25 .
3 Fe 4i 19 Fe 4i 3.59 .
3 Fe 4i 20 Fe 4i 5.53 .
3 Fe 4i 21 Co 2d 2.50 .
3 Fe 4i 22 Co 2d 7.94 .
3 Fe 4i 23 N 4i 2.91 .
3 Fe 4i 24 N 4i 6.96 .
3 Fe 4i 25 N 4i 2.08 .
3 Fe 4i 26 N 4i 5.84 .
3 Fe 4i 27 N 4i 4.64 .
3 Fe 4i 28 N 4i 4.44 .
3 Fe 4i 29 N 4i 1.92 .
3 Fe 4i 30 N 4i 7.20 .
3 Fe 4i 31 N 4i 6.98 .
3 Fe 4i 32 N 4i 1.95 .
3 Fe 4i 33 N 4i 6.78 .
3 Fe 4i 34 N 4i 3.69 .
3 Fe 4i 35 N 4i 4.47 .
3 Fe 4i 36 N 4i 4.77 .
3 Fe 4i 37 N 4i 8.32 .
3 Fe 4i 38 N 4i 3.43 .
4 Fe 4i 5 Fe 4i 2.97 .
4 Fe 4i 6 Fe 4i 5.38 .
4 Fe 4i 7 Fe 4i 2.86 .
4 Fe 4i 8 Fe 4i 6.91 .
4 Fe 4i 9 Fe 4i 3.71 .
4 Fe 4i 10 Fe 4i 5.43 .
4 Fe 4i 11 Fe 4i 3.54 .
4 Fe 4i 12 Fe 4i 6.11 .
4 Fe 4i 13 Fe 4i 2.86 .
4 Fe 4i 14 Fe 4i 8.79 .
4 Fe 4i 15 Fe 4i 6.30 .
4 Fe 4i 16 Fe 4i 4.14 .
4 Fe 4i 17 Fe 4i 7.25 .
4 Fe 4i 18 Fe 4i 2.55 .
4 Fe 4i 19 Fe 4i 5.53 .
4 Fe 4i 20 Fe 4i 3.59 .
4 Fe 4i 21 Co 2d 7.94 .
4 Fe 4i 22 Co 2d 2.50 .
4 Fe 4i 23 N 4i 6.96 .
4 Fe 4i 24 N 4i 2.91 .
4 Fe 4i 25 N 4i 5.84 .
4 Fe 4i 26 N 4i 2.08 .
4 Fe 4i 27 N 4i 4.44 .
4 Fe 4i 28 N 4i 4.64 .
4 Fe 4i 29 N 4i 7.20 .
4 Fe 4i 30 N 4i 1.92 .
4 Fe 4i 31 N 4i 1.95 .
4 Fe 4i 32 N 4i 6.98 .
4 Fe 4i 33 N 4i 3.69 .
4 Fe 4i 34 N 4i 6.78 .
4 Fe 4i 35 N 4i 4.77 .
4 Fe 4i 36 N 4i 4.47 .
4 Fe 4i 37 N 4i 3.43 .
4 Fe 4i 38 N 4i 8.32 .
5 Fe 4i 6 Fe 4i 3.94 .
5 Fe 4i 7 Fe 4i 2.95 .
5 Fe 4i 8 Fe 4i 4.99 .
5 Fe 4i 9 Fe 4i 2.57 .
5 Fe 4i 10 Fe 4i 3.80 .
5 Fe 4i 11 Fe 4i 6.12 .
5 Fe 4i 12 Fe 4i 7.75 .
5 Fe 4i 13 Fe 4i 4.14 .
5 Fe 4i 14 Fe 4i 6.30 .
5 Fe 4i 15 Fe 4i 8.79 .
5 Fe 4i 16 Fe 4i 5.20 .
5 Fe 4i 17 Fe 4i 7.08 .
5 Fe 4i 18 Fe 4i 3.98 .
5 Fe 4i 19 Fe 4i 7.45 .
5 Fe 4i 20 Fe 4i 5.96 .
5 Fe 4i 21 Co 2d 6.34 .
5 Fe 4i 22 Co 2d 2.60 .
5 Fe 4i 23 N 4i 4.42 .
5 Fe 4i 24 N 4i 3.41 .
5 Fe 4i 25 N 4i 3.54 .
5 Fe 4i 26 N 4i 1.91 .
5 Fe 4i 27 N 4i 1.88 .
5 Fe 4i 28 N 4i 3.93 .
5 Fe 4i 29 N 4i 5.40 .
5 Fe 4i 30 N 4i 2.02 .
5 Fe 4i 31 N 4i 4.63 .
5 Fe 4i 32 N 4i 7.29 .
5 Fe 4i 33 N 4i 5.45 .
5 Fe 4i 34 N 4i 8.37 .
5 Fe 4i 35 N 4i 7.29 .
5 Fe 4i 36 N 4i 6.10 .
5 Fe 4i 37 N 4i 3.99 .
5 Fe 4i 38 N 4i 6.84 .
6 Fe 4i 7 Fe 4i 4.99 .
6 Fe 4i 8 Fe 4i 2.95 .
6 Fe 4i 9 Fe 4i 3.80 .
6 Fe 4i 10 Fe 4i 2.57 .
6 Fe 4i 11 Fe 4i 7.75 .
6 Fe 4i 12 Fe 4i 6.12 .
6 Fe 4i 13 Fe 4i 6.30 .
6 Fe 4i 14 Fe 4i 4.14 .
6 Fe 4i 15 Fe 4i 5.20 .
6 Fe 4i 16 Fe 4i 8.79 .
6 Fe 4i 17 Fe 4i 3.98 .
6 Fe 4i 18 Fe 4i 7.08 .
6 Fe 4i 19 Fe 4i 5.96 .
6 Fe 4i 20 Fe 4i 7.45 .
6 Fe 4i 21 Co 2d 2.60 .
6 Fe 4i 22 Co 2d 6.34 .
6 Fe 4i 23 N 4i 3.41 .
6 Fe 4i 24 N 4i 4.42 .
6 Fe 4i 25 N 4i 1.91 .
6 Fe 4i 26 N 4i 3.54 .
6 Fe 4i 27 N 4i 3.93 .
6 Fe 4i 28 N 4i 1.88 .
6 Fe 4i 29 N 4i 2.02 .
6 Fe 4i 30 N 4i 5.40 .
6 Fe 4i 31 N 4i 7.29 .
6 Fe 4i 32 N 4i 4.63 .
6 Fe 4i 33 N 4i 8.37 .
6 Fe 4i 34 N 4i 5.45 .
6 Fe 4i 35 N 4i 6.10 .
6 Fe 4i 36 N 4i 7.29 .
6 Fe 4i 37 N 4i 6.84 .
6 Fe 4i 38 N 4i 3.99 .
7 Fe 4i 8 Fe 4i 6.32 .
7 Fe 4i 9 Fe 4i 3.28 .
7 Fe 4i 10 Fe 4i 3.69 .
7 Fe 4i 11 Fe 4i 4.50 .
7 Fe 4i 12 Fe 4i 6.76 .
7 Fe 4i 13 Fe 4i 2.55 .
7 Fe 4i 14 Fe 4i 7.25 .
7 Fe 4i 15 Fe 4i 7.08 .
7 Fe 4i 16 Fe 4i 3.98 .
7 Fe 4i 17 Fe 4i 8.79 .
7 Fe 4i 18 Fe 4i 2.63 .
7 Fe 4i 19 Fe 4i 6.22 .
7 Fe 4i 20 Fe 4i 5.57 .
7 Fe 4i 21 Co 2d 7.15 .
7 Fe 4i 22 Co 2d 2.75 .
7 Fe 4i 23 N 4i 5.41 .
7 Fe 4i 24 N 4i 2.04 .
7 Fe 4i 25 N 4i 4.83 .
7 Fe 4i 26 N 4i 3.32 .
7 Fe 4i 27 N 4i 3.09 .
7 Fe 4i 28 N 4i 3.75 .
7 Fe 4i 29 N 4i 6.90 .
7 Fe 4i 30 N 4i 1.95 .
7 Fe 4i 31 N 4i 3.82 .
7 Fe 4i 32 N 4i 8.01 .
7 Fe 4i 33 N 4i 4.21 .
7 Fe 4i 34 N 4i 7.00 .
7 Fe 4i 35 N 4i 6.06 .
7 Fe 4i 36 N 4i 5.67 .
7 Fe 4i 37 N 4i 1.96 .
7 Fe 4i 38 N 4i 7.81 .
8 Fe 4i 9 Fe 4i 3.69 .
8 Fe 4i 10 Fe 4i 3.28 .
8 Fe 4i 11 Fe 4i 6.76 .
8 Fe 4i 12 Fe 4i 4.50 .
8 Fe 4i 13 Fe 4i 7.25 .
8 Fe 4i 14 Fe 4i 2.55 .
8 Fe 4i 15 Fe 4i 3.98 .
8 Fe 4i 16 Fe 4i 7.08 .
8 Fe 4i 17 Fe 4i 2.63 .
8 Fe 4i 18 Fe 4i 8.79 .
8 Fe 4i 19 Fe 4i 5.57 .
8 Fe 4i 20 Fe 4i 6.22 .
8 Fe 4i 21 Co 2d 2.75 .
8 Fe 4i 22 Co 2d 7.15 .
8 Fe 4i 23 N 4i 2.04 .
8 Fe 4i 24 N 4i 5.41 .
8 Fe 4i 25 N 4i 3.32 .
8 Fe 4i 26 N 4i 4.83 .
8 Fe 4i 27 N 4i 3.75 .
8 Fe 4i 28 N 4i 3.09 .
8 Fe 4i 29 N 4i 1.95 .
8 Fe 4i 30 N 4i 6.90 .
8 Fe 4i 31 N 4i 8.01 .
8 Fe 4i 32 N 4i 3.82 .
8 Fe 4i 33 N 4i 7.00 .
8 Fe 4i 34 N 4i 4.21 .
8 Fe 4i 35 N 4i 5.67 .
8 Fe 4i 36 N 4i 6.06 .
8 Fe 4i 37 N 4i 7.81 .
8 Fe 4i 38 N 4i 1.96 .
9 Fe 4i 10 Fe 4i 2.96 .
9 Fe 4i 11 Fe 4i 6.42 .
9 Fe 4i 12 Fe 4i 8.00 .
9 Fe 4i 13 Fe 4i 3.59 .
9 Fe 4i 14 Fe 4i 5.53 .
9 Fe 4i 15 Fe 4i 7.45 .
9 Fe 4i 16 Fe 4i 5.96 .
9 Fe 4i 17 Fe 4i 6.22 .
9 Fe 4i 18 Fe 4i 5.57 .
9 Fe 4i 19 Fe 4i 8.79 .
9 Fe 4i 20 Fe 4i 6.54 .
9 Fe 4i 21 Co 2d 5.36 .
9 Fe 4i 22 Co 2d 3.78 .
9 Fe 4i 23 N 4i 3.76 .
9 Fe 4i 24 N 4i 1.93 .
9 Fe 4i 25 N 4i 4.22 .
9 Fe 4i 26 N 4i 1.96 .
9 Fe 4i 27 N 4i 1.95 .
9 Fe 4i 28 N 4i 2.05 .
9 Fe 4i 29 N 4i 4.76 .
9 Fe 4i 30 N 4i 4.00 .
9 Fe 4i 31 N 4i 5.48 .
9 Fe 4i 32 N 4i 7.07 .
9 Fe 4i 33 N 4i 5.49 .
9 Fe 4i 34 N 4i 7.50 .
9 Fe 4i 35 N 4i 8.19 .
9 Fe 4i 36 N 4i 7.21 .
9 Fe 4i 37 N 4i 4.36 .
9 Fe 4i 38 N 4i 5.50 .
10 Fe 4i 11 Fe 4i 8.00 .
10 Fe 4i 12 Fe 4i 6.42 .
10 Fe 4i 13 Fe 4i 5.53 .
10 Fe 4i 14 Fe 4i 3.59 .
10 Fe 4i 15 Fe 4i 5.96 .
10 Fe 4i 16 Fe 4i 7.45 .
10 Fe 4i 17 Fe 4i 5.57 .
10 Fe 4i 18 Fe 4i 6.22 .
10 Fe 4i 19 Fe 4i 6.54 .
10 Fe 4i 20 Fe 4i 8.79 .
10 Fe 4i 21 Co 2d 3.78 .
10 Fe 4i 22 Co 2d 5.36 .
10 Fe 4i 23 N 4i 1.93 .
10 Fe 4i 24 N 4i 3.76 .
10 Fe 4i 25 N 4i 1.96 .
10 Fe 4i 26 N 4i 4.22 .
10 Fe 4i 27 N 4i 2.05 .
10 Fe 4i 28 N 4i 1.95 .
10 Fe 4i 29 N 4i 4.00 .
10 Fe 4i 30 N 4i 4.76 .
10 Fe 4i 31 N 4i 7.07 .
10 Fe 4i 32 N 4i 5.48 .
10 Fe 4i 33 N 4i 7.50 .
10 Fe 4i 34 N 4i 5.49 .
10 Fe 4i 35 N 4i 7.21 .
10 Fe 4i 36 N 4i 8.19 .
10 Fe 4i 37 N 4i 5.50 .
10 Fe 4i 38 N 4i 4.36 .
11 Fe 4i 12 Fe 4i 3.90 .
11 Fe 4i 13 Fe 4i 2.85 .
11 Fe 4i 14 Fe 4i 5.43 .
11 Fe 4i 15 Fe 4i 2.81 .
11 Fe 4i 16 Fe 4i 2.73 .
11 Fe 4i 17 Fe 4i 4.88 .
11 Fe 4i 18 Fe 4i 2.64 .
11 Fe 4i 19 Fe 4i 2.94 .
11 Fe 4i 20 Fe 4i 2.56 .
11 Fe 4i 21 Co 2d 5.21 .
11 Fe 4i 22 Co 2d 4.43 .
11 Fe 4i 23 N 4i 7.28 .
11 Fe 4i 24 N 4i 4.62 .
11 Fe 4i 25 N 4i 7.85 .
11 Fe 4i 26 N 4i 5.60 .
11 Fe 4i 27 N 4i 7.13 .
11 Fe 4i 28 N 4i 7.32 .
11 Fe 4i 29 N 4i 6.14 .
11 Fe 4i 30 N 4i 4.24 .
11 Fe 4i 31 N 4i 1.83 .
11 Fe 4i 32 N 4i 4.57 .
11 Fe 4i 33 N 4i 1.84 .
11 Fe 4i 34 N 4i 3.56 .
11 Fe 4i 35 N 4i 1.80 .
11 Fe 4i 36 N 4i 3.34 .
11 Fe 4i 37 N 4i 3.15 .
11 Fe 4i 38 N 4i 4.81 .
12 Fe 4i 13 Fe 4i 5.43 .
12 Fe 4i 14 Fe 4i 2.85 .
12 Fe 4i 15 Fe 4i 2.73 .
12 Fe 4i 16 Fe 4i 2.81 .
12 Fe 4i 17 Fe 4i 2.64 .
12 Fe 4i 18 Fe 4i 4.88 .
12 Fe 4i 19 Fe 4i 2.56 .
12 Fe 4i 20 Fe 4i 2.94 .
12 Fe 4i 21 Co 2d 4.43 .
12 Fe 4i 22 Co 2d 5.21 .
12 Fe 4i 23 N 4i 4.62 .
12 Fe 4i 24 N 4i 7.28 .
12 Fe 4i 25 N 4i 5.60 .
12 Fe 4i 26 N 4i 7.85 .
12 Fe 4i 27 N 4i 7.32 .
12 Fe 4i 28 N 4i 7.13 .
12 Fe 4i 29 N 4i 4.24 .
12 Fe 4i 30 N 4i 6.14 .
12 Fe 4i 31 N 4i 4.57 .
12 Fe 4i 32 N 4i 1.83 .
12 Fe 4i 33 N 4i 3.56 .
12 Fe 4i 34 N 4i 1.84 .
12 Fe 4i 35 N 4i 3.34 .
12 Fe 4i 36 N 4i 1.80 .
12 Fe 4i 37 N 4i 4.81 .
12 Fe 4i 38 N 4i 3.15 .
13 Fe 4i 14 Fe 4i 7.75 .
13 Fe 4i 15 Fe 4i 5.38 .
13 Fe 4i 16 Fe 4i 2.97 .
13 Fe 4i 17 Fe 4i 6.91 .
13 Fe 4i 18 Fe 4i 2.86 .
13 Fe 4i 19 Fe 4i 5.43 .
13 Fe 4i 20 Fe 4i 3.71 .
13 Fe 4i 21 Co 2d 7.94 .
13 Fe 4i 22 Co 2d 2.50 .
13 Fe 4i 23 N 4i 6.98 .
13 Fe 4i 24 N 4i 1.95 .
13 Fe 4i 25 N 4i 6.78 .
13 Fe 4i 26 N 4i 3.69 .
13 Fe 4i 27 N 4i 4.47 .
13 Fe 4i 28 N 4i 4.77 .
13 Fe 4i 29 N 4i 8.32 .
13 Fe 4i 30 N 4i 3.43 .
13 Fe 4i 31 N 4i 2.91 .
13 Fe 4i 32 N 4i 6.96 .
13 Fe 4i 33 N 4i 2.08 .
13 Fe 4i 34 N 4i 5.84 .
13 Fe 4i 35 N 4i 4.64 .
13 Fe 4i 36 N 4i 4.44 .
13 Fe 4i 37 N 4i 1.92 .
13 Fe 4i 38 N 4i 7.20 .
14 Fe 4i 15 Fe 4i 2.97 .
14 Fe 4i 16 Fe 4i 5.38 .
14 Fe 4i 17 Fe 4i 2.86 .
14 Fe 4i 18 Fe 4i 6.91 .
14 Fe 4i 19 Fe 4i 3.71 .
14 Fe 4i 20 Fe 4i 5.43 .
14 Fe 4i 21 Co 2d 2.50 .
14 Fe 4i 22 Co 2d 7.94 .
14 Fe 4i 23 N 4i 1.95 .
14 Fe 4i 24 N 4i 6.98 .
14 Fe 4i 25 N 4i 3.69 .
14 Fe 4i 26 N 4i 6.78 .
14 Fe 4i 27 N 4i 4.77 .
14 Fe 4i 28 N 4i 4.47 .
14 Fe 4i 29 N 4i 3.43 .
14 Fe 4i 30 N 4i 8.32 .
14 Fe 4i 31 N 4i 6.96 .
14 Fe 4i 32 N 4i 2.91 .
14 Fe 4i 33 N 4i 5.84 .
14 Fe 4i 34 N 4i 2.08 .
14 Fe 4i 35 N 4i 4.44 .
14 Fe 4i 36 N 4i 4.64 .
14 Fe 4i 37 N 4i 7.20 .
14 Fe 4i 38 N 4i 1.92 .
15 Fe 4i 16 Fe 4i 3.94 .
15 Fe 4i 17 Fe 4i 2.95 .
15 Fe 4i 18 Fe 4i 4.99 .
15 Fe 4i 19 Fe 4i 2.57 .
15 Fe 4i 20 Fe 4i 3.80 .
15 Fe 4i 21 Co 2d 2.60 .
15 Fe 4i 22 Co 2d 6.34 .
15 Fe 4i 23 N 4i 4.63 .
15 Fe 4i 24 N 4i 7.29 .
15 Fe 4i 25 N 4i 5.45 .
15 Fe 4i 26 N 4i 8.37 .
15 Fe 4i 27 N 4i 7.29 .
15 Fe 4i 28 N 4i 6.10 .
15 Fe 4i 29 N 4i 3.99 .
15 Fe 4i 30 N 4i 6.84 .
15 Fe 4i 31 N 4i 4.42 .
15 Fe 4i 32 N 4i 3.41 .
15 Fe 4i 33 N 4i 3.54 .
15 Fe 4i 34 N 4i 1.91 .
15 Fe 4i 35 N 4i 1.88 .
15 Fe 4i 36 N 4i 3.93 .
15 Fe 4i 37 N 4i 5.40 .
15 Fe 4i 38 N 4i 2.02 .
16 Fe 4i 17 Fe 4i 4.99 .
16 Fe 4i 18 Fe 4i 2.95 .
16 Fe 4i 19 Fe 4i 3.80 .
16 Fe 4i 20 Fe 4i 2.57 .
16 Fe 4i 21 Co 2d 6.34 .
16 Fe 4i 22 Co 2d 2.60 .
16 Fe 4i 23 N 4i 7.29 .
16 Fe 4i 24 N 4i 4.63 .
16 Fe 4i 25 N 4i 8.37 .
16 Fe 4i 26 N 4i 5.45 .
16 Fe 4i 27 N 4i 6.10 .
16 Fe 4i 28 N 4i 7.29 .
16 Fe 4i 29 N 4i 6.84 .
16 Fe 4i 30 N 4i 3.99 .
16 Fe 4i 31 N 4i 3.41 .
16 Fe 4i 32 N 4i 4.42 .
16 Fe 4i 33 N 4i 1.91 .
16 Fe 4i 34 N 4i 3.54 .
16 Fe 4i 35 N 4i 3.93 .
16 Fe 4i 36 N 4i 1.88 .
16 Fe 4i 37 N 4i 2.02 .
16 Fe 4i 38 N 4i 5.40 .
17 Fe 4i 18 Fe 4i 6.32 .
17 Fe 4i 19 Fe 4i 3.28 .
17 Fe 4i 20 Fe 4i 3.69 .
17 Fe 4i 21 Co 2d 2.75 .
17 Fe 4i 22 Co 2d 7.15 .
17 Fe 4i 23 N 4i 3.82 .
17 Fe 4i 24 N 4i 8.01 .
17 Fe 4i 25 N 4i 4.21 .
17 Fe 4i 26 N 4i 7.00 .
17 Fe 4i 27 N 4i 6.06 .
17 Fe 4i 28 N 4i 5.67 .
17 Fe 4i 29 N 4i 1.96 .
17 Fe 4i 30 N 4i 7.81 .
17 Fe 4i 31 N 4i 5.41 .
17 Fe 4i 32 N 4i 2.04 .
17 Fe 4i 33 N 4i 4.83 .
17 Fe 4i 34 N 4i 3.32 .
17 Fe 4i 35 N 4i 3.09 .
17 Fe 4i 36 N 4i 3.75 .
17 Fe 4i 37 N 4i 6.90 .
17 Fe 4i 38 N 4i 1.95 .
18 Fe 4i 19 Fe 4i 3.69 .
18 Fe 4i 20 Fe 4i 3.28 .
18 Fe 4i 21 Co 2d 7.15 .
18 Fe 4i 22 Co 2d 2.75 .
18 Fe 4i 23 N 4i 8.01 .
18 Fe 4i 24 N 4i 3.82 .
18 Fe 4i 25 N 4i 7.00 .
18 Fe 4i 26 N 4i 4.21 .
18 Fe 4i 27 N 4i 5.67 .
18 Fe 4i 28 N 4i 6.06 .
18 Fe 4i 29 N 4i 7.81 .
18 Fe 4i 30 N 4i 1.96 .
18 Fe 4i 31 N 4i 2.04 .
18 Fe 4i 32 N 4i 5.41 .
18 Fe 4i 33 N 4i 3.32 .
18 Fe 4i 34 N 4i 4.83 .
18 Fe 4i 35 N 4i 3.75 .
18 Fe 4i 36 N 4i 3.09 .
18 Fe 4i 37 N 4i 1.95 .
18 Fe 4i 38 N 4i 6.90 .
19 Fe 4i 20 Fe 4i 2.96 .
19 Fe 4i 21 Co 2d 3.78 .
19 Fe 4i 22 Co 2d 5.36 .
19 Fe 4i 23 N 4i 5.48 .
19 Fe 4i 24 N 4i 7.07 .
19 Fe 4i 25 N 4i 5.49 .
19 Fe 4i 26 N 4i 7.50 .
19 Fe 4i 27 N 4i 8.19 .
19 Fe 4i 28 N 4i 7.21 .
19 Fe 4i 29 N 4i 4.36 .
19 Fe 4i 30 N 4i 5.50 .
19 Fe 4i 31 N 4i 3.76 .
19 Fe 4i 32 N 4i 1.93 .
19 Fe 4i 33 N 4i 4.22 .
19 Fe 4i 34 N 4i 1.96 .
19 Fe 4i 35 N 4i 1.95 .
19 Fe 4i 36 N 4i 2.05 .
19 Fe 4i 37 N 4i 4.76 .
19 Fe 4i 38 N 4i 4.00 .
20 Fe 4i 21 Co 2d 5.36 .
20 Fe 4i 22 Co 2d 3.78 .
20 Fe 4i 23 N 4i 7.07 .
20 Fe 4i 24 N 4i 5.48 .
20 Fe 4i 25 N 4i 7.50 .
20 Fe 4i 26 N 4i 5.49 .
20 Fe 4i 27 N 4i 7.21 .
20 Fe 4i 28 N 4i 8.19 .
20 Fe 4i 29 N 4i 5.50 .
20 Fe 4i 30 N 4i 4.36 .
20 Fe 4i 31 N 4i 1.93 .
20 Fe 4i 32 N 4i 3.76 .
20 Fe 4i 33 N 4i 1.96 .
20 Fe 4i 34 N 4i 4.22 .
20 Fe 4i 35 N 4i 2.05 .
20 Fe 4i 36 N 4i 1.95 .
20 Fe 4i 37 N 4i 4.00 .
20 Fe 4i 38 N 4i 4.76 .
21 Co 2d 22 Co 2d 8.79 .
21 Co 2d 23 N 4i 3.13 .
21 Co 2d 24 N 4i 6.51 .
21 Co 2d 25 N 4i 3.15 .
21 Co 2d 26 N 4i 6.14 .
21 Co 2d 27 N 4i 5.35 .
21 Co 2d 28 N 4i 3.69 .
21 Co 2d 29 N 4i 1.80 .
21 Co 2d 30 N 4i 7.84 .
21 Co 2d 31 N 4i 6.51 .
21 Co 2d 32 N 4i 3.13 .
21 Co 2d 33 N 4i 6.14 .
21 Co 2d 34 N 4i 3.15 .
21 Co 2d 35 N 4i 3.69 .
21 Co 2d 36 N 4i 5.35 .
21 Co 2d 37 N 4i 7.84 .
21 Co 2d 38 N 4i 1.80 .
22 Co 2d 23 N 4i 6.51 .
22 Co 2d 24 N 4i 3.13 .
22 Co 2d 25 N 4i 6.14 .
22 Co 2d 26 N 4i 3.15 .
22 Co 2d 27 N 4i 3.69 .
22 Co 2d 28 N 4i 5.35 .
22 Co 2d 29 N 4i 7.84 .
22 Co 2d 30 N 4i 1.80 .
22 Co 2d 31 N 4i 3.13 .
22 Co 2d 32 N 4i 6.51 .
22 Co 2d 33 N 4i 3.15 .
22 Co 2d 34 N 4i 6.14 .
22 Co 2d 35 N 4i 5.35 .
22 Co 2d 36 N 4i 3.69 .
22 Co 2d 37 N 4i 1.80 .
22 Co 2d 38 N 4i 7.84 .
23 N 4i 24 N 4i 5.18 .
23 N 4i 25 N 4i 2.97 .
23 N 4i 26 N 4i 5.01 .
23 N 4i 27 N 4i 2.82 .
23 N 4i 28 N 4i 3.02 .
23 N 4i 29 N 4i 3.29 .
23 N 4i 30 N 4i 6.44 .
23 N 4i 31 N 4i 8.79 .
23 N 4i 32 N 4i 4.04 .
23 N 4i 33 N 4i 7.68 .
23 N 4i 34 N 4i 4.03 .
23 N 4i 35 N 4i 6.13 .
23 N 4i 36 N 4i 6.36 .
23 N 4i 37 N 4i 7.05 .
23 N 4i 38 N 4i 2.95 .
24 N 4i 25 N 4i 5.01 .
24 N 4i 26 N 4i 2.97 .
24 N 4i 27 N 4i 3.02 .
24 N 4i 28 N 4i 2.82 .
24 N 4i 29 N 4i 6.44 .
24 N 4i 30 N 4i 3.29 .
24 N 4i 31 N 4i 4.04 .
24 N 4i 32 N 4i 8.79 .
24 N 4i 33 N 4i 4.03 .
24 N 4i 34 N 4i 7.68 .
24 N 4i 35 N 4i 6.36 .
24 N 4i 36 N 4i 6.13 .
24 N 4i 37 N 4i 2.95 .
24 N 4i 38 N 4i 7.05 .
25 N 4i 26 N 4i 4.11 .
25 N 4i 27 N 4i 3.40 .
25 N 4i 28 N 4i 2.84 .
25 N 4i 29 N 4i 2.62 .
25 N 4i 30 N 4i 5.20 .
25 N 4i 31 N 4i 7.68 .
25 N 4i 32 N 4i 4.03 .
25 N 4i 33 N 4i 8.79 .
25 N 4i 34 N 4i 5.03 .
25 N 4i 35 N 4i 6.24 .
25 N 4i 36 N 4i 6.84 .
25 N 4i 37 N 4i 6.78 .
25 N 4i 38 N 4i 4.41 .
26 N 4i 27 N 4i 2.84 .
26 N 4i 28 N 4i 3.40 .
26 N 4i 29 N 4i 5.20 .
26 N 4i 30 N 4i 2.62 .
26 N 4i 31 N 4i 4.03 .
26 N 4i 32 N 4i 7.68 .
26 N 4i 33 N 4i 5.03 .
26 N 4i 34 N 4i 8.79 .
26 N 4i 35 N 4i 6.84 .
26 N 4i 36 N 4i 6.24 .
26 N 4i 37 N 4i 4.41 .
26 N 4i 38 N 4i 6.78 .
27 N 4i 28 N 4i 2.69 .
27 N 4i 29 N 4i 4.72 .
27 N 4i 30 N 4i 3.80 .
27 N 4i 31 N 4i 6.13 .
27 N 4i 32 N 4i 6.36 .
27 N 4i 33 N 4i 6.24 .
27 N 4i 34 N 4i 6.84 .
27 N 4i 35 N 4i 8.79 .
27 N 4i 36 N 4i 7.38 .
27 N 4i 37 N 4i 4.38 .
27 N 4i 38 N 4i 5.41 .
28 N 4i 29 N 4i 3.80 .
28 N 4i 30 N 4i 4.72 .
28 N 4i 31 N 4i 6.36 .
28 N 4i 32 N 4i 6.13 .
28 N 4i 33 N 4i 6.84 .
28 N 4i 34 N 4i 6.24 .
28 N 4i 35 N 4i 7.38 .
28 N 4i 36 N 4i 8.79 .
28 N 4i 37 N 4i 5.41 .
28 N 4i 38 N 4i 4.38 .
29 N 4i 30 N 4i 7.14 .
29 N 4i 31 N 4i 7.05 .
29 N 4i 32 N 4i 2.95 .
29 N 4i 33 N 4i 6.78 .
29 N 4i 34 N 4i 4.41 .
29 N 4i 35 N 4i 4.38 .
29 N 4i 36 N 4i 5.41 .
29 N 4i 37 N 4i 8.79 .
29 N 4i 38 N 4i 2.89 .
30 N 4i 31 N 4i 2.95 .
30 N 4i 32 N 4i 7.05 .
30 N 4i 33 N 4i 4.41 .
30 N 4i 34 N 4i 6.78 .
30 N 4i 35 N 4i 5.41 .
30 N 4i 36 N 4i 4.38 .
30 N 4i 37 N 4i 2.89 .
30 N 4i 38 N 4i 8.79 .
31 N 4i 32 N 4i 5.18 .
31 N 4i 33 N 4i 2.97 .
31 N 4i 34 N 4i 5.01 .
31 N 4i 35 N 4i 2.82 .
31 N 4i 36 N 4i 3.02 .
31 N 4i 37 N 4i 3.29 .
31 N 4i 38 N 4i 6.44 .
32 N 4i 33 N 4i 5.01 .
32 N 4i 34 N 4i 2.97 .
32 N 4i 35 N 4i 3.02 .
32 N 4i 36 N 4i 2.82 .
32 N 4i 37 N 4i 6.44 .
32 N 4i 38 N 4i 3.29 .
33 N 4i 34 N 4i 4.11 .
33 N 4i 35 N 4i 3.40 .
33 N 4i 36 N 4i 2.84 .
33 N 4i 37 N 4i 2.62 .
33 N 4i 38 N 4i 5.20 .
34 N 4i 35 N 4i 2.84 .
34 N 4i 36 N 4i 3.40 .
34 N 4i 37 N 4i 5.20 .
34 N 4i 38 N 4i 2.62 .
35 N 4i 36 N 4i 2.69 .
35 N 4i 37 N 4i 4.72 .
35 N 4i 38 N 4i 3.80 .
36 N 4i 37 N 4i 3.80 .
36 N 4i 38 N 4i 4.72 .
37 N 4i 38 N 4i 7.14 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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-1247037
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