Material:

Fe4Co2N

ID:

MMD-462

Explore database:

Compounds with the same formula: Fe4Co2N (10 entries 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

orthorhombic

Space group number

44

Hermann-Mauguin

Imm2

Hall

I 2 -2

Point group

mm2

Structure data:

Normalized formula

Fe4Co2N

The number of formula units per unit cell

4

The total number of atoms per unit cell

28

The number of inequivalent sites per unit cell

14

Structure search

AGA search

Lattice parameters:

a (Å)

3.9230

b (Å)

3.8860

c (Å)

19.6877

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

300.135

Density (g/cm3)

7.862

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-18.1 meV/atom

Formation energy above hull

67.1 meV/atom

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Fe4Co2N

10 entries 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

51.97 μB/cell

Averaged magnetic moment

1.86 μB/atom

Magnetic polarization, Js = μ0Ms

2.02 T (= 1607.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.97 MJ/m3 (= 1.82 meV/cell)

Magnetic anisotropy constant, Kb-c

1.70 MJ/m3 (= 3.19 meV/cell)

Magnetic anisotropy constant, Kb-a

0.73 MJ/m3 (= 1.37 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.55

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2a 0.000000 0.000000 0.000000 -0.01 . .
2 N 2a 0.500000 0.500000 0.500000 -0.01 . .
3 N 2b 0.000000 0.500000 0.595620 -0.01 . .
4 N 2b 0.500000 0.000000 0.095620 -0.01 . .
5 Co 2b 0.000000 0.500000 0.185320 1.74 . .
6 Co 2b 0.500000 0.000000 0.685320 1.74 . .
7 Co 2b 0.000000 0.500000 0.333830 1.74 . .
8 Co 2b 0.500000 0.000000 0.833830 1.74 . .
9 Co 2b 0.000000 0.500000 0.834180 1.73 . .
10 Co 2b 0.500000 0.000000 0.334180 1.73 . .
11 Co 2b 0.000000 0.500000 0.689640 1.37 . .
12 Co 2b 0.500000 0.000000 0.189640 1.37 . .
13 Fe 2a 0.000000 0.000000 0.412690 2.56 . .
14 Fe 2a 0.500000 0.500000 0.912690 2.56 . .
15 Fe 2a 0.000000 0.000000 0.759660 2.52 . .
16 Fe 2a 0.500000 0.500000 0.259660 2.52 . .
17 Fe 2a 0.000000 0.000000 0.597120 2.17 . .
18 Fe 2a 0.500000 0.500000 0.097120 2.17 . .
19 Fe 2b 0.000000 0.500000 0.494330 1.86 . .
20 Fe 2b 0.500000 0.000000 0.994330 1.86 . .
21 Fe 2b 0.000000 0.500000 0.000410 2.04 . .
22 Fe 2b 0.500000 0.000000 0.500410 2.04 . .
23 Fe 2a 0.000000 0.000000 0.101440 2.11 . .
24 Fe 2a 0.500000 0.500000 0.601440 2.11 . .
25 Fe 2a 0.000000 0.000000 0.260010 2.53 . .
26 Fe 2a 0.500000 0.500000 0.760010 2.53 . .
27 Fe 2a 0.000000 0.000000 0.905950 2.10 . .
28 Fe 2a 0.500000 0.500000 0.405950 2.10 . .
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 N 2a 2 N 2a 10.22 .
1 N 2a 3 N 2b 8.19 .
1 N 2a 4 N 2b 2.72 .
1 N 2a 5 Co 2b 4.13 .
1 N 2a 6 Co 2b 6.50 .
1 N 2a 7 Co 2b 6.85 .
1 N 2a 8 Co 2b 3.81 .
1 N 2a 9 Co 2b 3.80 .
1 N 2a 10 Co 2b 6.87 .
1 N 2a 11 Co 2b 6.41 .
1 N 2a 12 Co 2b 4.22 .
1 N 2a 13 Fe 2a 8.12 .
1 N 2a 14 Fe 2a 3.25 .
1 N 2a 15 Fe 2a 4.73 .
1 N 2a 16 Fe 2a 5.81 .
1 N 2a 17 Fe 2a 7.93 .
1 N 2a 18 Fe 2a 3.36 .
1 N 2a 19 Fe 2b 9.92 .
1 N 2a 20 Fe 2b 1.96 .
1 N 2a 21 Fe 2b 1.94 .
1 N 2a 22 Fe 2b 10.03 .
1 N 2a 23 Fe 2a 2.00 .
1 N 2a 24 Fe 2a 8.32 .
1 N 2a 25 Fe 2a 5.12 .
1 N 2a 26 Fe 2a 5.47 .
1 N 2a 27 Fe 2a 1.85 .
1 N 2a 28 Fe 2a 8.46 .
2 N 2a 3 N 2b 2.72 .
2 N 2a 4 N 2b 8.19 .
2 N 2a 5 Co 2b 6.50 .
2 N 2a 6 Co 2b 4.13 .
2 N 2a 7 Co 2b 3.81 .
2 N 2a 8 Co 2b 6.85 .
2 N 2a 9 Co 2b 6.87 .
2 N 2a 10 Co 2b 3.80 .
2 N 2a 11 Co 2b 4.22 .
2 N 2a 12 Co 2b 6.41 .
2 N 2a 13 Fe 2a 3.25 .
2 N 2a 14 Fe 2a 8.12 .
2 N 2a 15 Fe 2a 5.81 .
2 N 2a 16 Fe 2a 4.73 .
2 N 2a 17 Fe 2a 3.36 .
2 N 2a 18 Fe 2a 7.93 .
2 N 2a 19 Fe 2b 1.96 .
2 N 2a 20 Fe 2b 9.92 .
2 N 2a 21 Fe 2b 10.03 .
2 N 2a 22 Fe 2b 1.94 .
2 N 2a 23 Fe 2a 8.32 .
2 N 2a 24 Fe 2a 2.00 .
2 N 2a 25 Fe 2a 5.47 .
2 N 2a 26 Fe 2a 5.12 .
2 N 2a 27 Fe 2a 8.46 .
2 N 2a 28 Fe 2a 1.85 .
3 N 2b 4 N 2b 10.22 .
3 N 2b 5 Co 2b 8.08 .
3 N 2b 6 Co 2b 3.28 .
3 N 2b 7 Co 2b 5.15 .
3 N 2b 8 Co 2b 5.44 .
3 N 2b 9 Co 2b 4.70 .
3 N 2b 10 Co 2b 5.84 .
3 N 2b 11 Co 2b 1.85 .
3 N 2b 12 Co 2b 8.46 .
3 N 2b 13 Fe 2a 4.09 .
3 N 2b 14 Fe 2a 6.54 .
3 N 2b 15 Fe 2a 3.77 .
3 N 2b 16 Fe 2a 6.90 .
3 N 2b 17 Fe 2a 1.94 .
3 N 2b 18 Fe 2a 10.01 .
3 N 2b 19 Fe 2b 1.99 .
3 N 2b 20 Fe 2b 8.32 .
3 N 2b 21 Fe 2b 7.97 .
3 N 2b 22 Fe 2b 3.34 .
3 N 2b 23 Fe 2a 9.92 .
3 N 2b 24 Fe 2a 1.96 .
3 N 2b 25 Fe 2a 6.89 .
3 N 2b 26 Fe 2a 3.78 .
3 N 2b 27 Fe 2a 6.41 .
3 N 2b 28 Fe 2a 4.22 .
4 N 2b 5 Co 2b 3.28 .
4 N 2b 6 Co 2b 8.08 .
4 N 2b 7 Co 2b 5.44 .
4 N 2b 8 Co 2b 5.15 .
4 N 2b 9 Co 2b 5.84 .
4 N 2b 10 Co 2b 4.70 .
4 N 2b 11 Co 2b 8.46 .
4 N 2b 12 Co 2b 1.85 .
4 N 2b 13 Fe 2a 6.54 .
4 N 2b 14 Fe 2a 4.09 .
4 N 2b 15 Fe 2a 6.90 .
4 N 2b 16 Fe 2a 3.77 .
4 N 2b 17 Fe 2a 10.01 .
4 N 2b 18 Fe 2a 1.94 .
4 N 2b 19 Fe 2b 8.32 .
4 N 2b 20 Fe 2b 1.99 .
4 N 2b 21 Fe 2b 3.34 .
4 N 2b 22 Fe 2b 7.97 .
4 N 2b 23 Fe 2a 1.96 .
4 N 2b 24 Fe 2a 9.92 .
4 N 2b 25 Fe 2a 3.78 .
4 N 2b 26 Fe 2a 6.89 .
4 N 2b 27 Fe 2a 4.22 .
4 N 2b 28 Fe 2a 6.41 .
5 Co 2b 6 Co 2b 10.22 .
5 Co 2b 7 Co 2b 2.92 .
5 Co 2b 8 Co 2b 7.45 .
5 Co 2b 9 Co 2b 6.91 .
5 Co 2b 10 Co 2b 4.03 .
5 Co 2b 11 Co 2b 9.76 .
5 Co 2b 12 Co 2b 2.76 .
5 Co 2b 13 Fe 2a 4.88 .
5 Co 2b 14 Fe 2a 5.71 .
5 Co 2b 15 Fe 2a 8.60 .
5 Co 2b 16 Fe 2a 2.45 .
5 Co 2b 17 Fe 2a 8.34 .
5 Co 2b 18 Fe 2a 2.62 .
5 Co 2b 19 Fe 2b 6.08 .
5 Co 2b 20 Fe 2b 4.66 .
5 Co 2b 21 Fe 2b 3.64 .
5 Co 2b 22 Fe 2b 6.79 .
5 Co 2b 23 Fe 2a 2.55 .
5 Co 2b 24 Fe 2a 8.42 .
5 Co 2b 25 Fe 2a 2.44 .
5 Co 2b 26 Fe 2a 8.60 .
5 Co 2b 27 Fe 2a 5.83 .
5 Co 2b 28 Fe 2a 4.77 .
6 Co 2b 7 Co 2b 7.45 .
6 Co 2b 8 Co 2b 2.92 .
6 Co 2b 9 Co 2b 4.03 .
6 Co 2b 10 Co 2b 6.91 .
6 Co 2b 11 Co 2b 2.76 .
6 Co 2b 12 Co 2b 9.76 .
6 Co 2b 13 Fe 2a 5.71 .
6 Co 2b 14 Fe 2a 4.88 .
6 Co 2b 15 Fe 2a 2.45 .
6 Co 2b 16 Fe 2a 8.60 .
6 Co 2b 17 Fe 2a 2.62 .
6 Co 2b 18 Fe 2a 8.34 .
6 Co 2b 19 Fe 2b 4.66 .
6 Co 2b 20 Fe 2b 6.08 .
6 Co 2b 21 Fe 2b 6.79 .
6 Co 2b 22 Fe 2b 3.64 .
6 Co 2b 23 Fe 2a 8.42 .
6 Co 2b 24 Fe 2a 2.55 .
6 Co 2b 25 Fe 2a 8.60 .
6 Co 2b 26 Fe 2a 2.44 .
6 Co 2b 27 Fe 2a 4.77 .
6 Co 2b 28 Fe 2a 5.83 .
7 Co 2b 8 Co 2b 10.22 .
7 Co 2b 9 Co 2b 9.84 .
7 Co 2b 10 Co 2b 2.76 .
7 Co 2b 11 Co 2b 7.01 .
7 Co 2b 12 Co 2b 3.96 .
7 Co 2b 13 Fe 2a 2.49 .
7 Co 2b 14 Fe 2a 8.52 .
7 Co 2b 15 Fe 2a 8.61 .
7 Co 2b 16 Fe 2a 2.45 .
7 Co 2b 17 Fe 2a 5.54 .
7 Co 2b 18 Fe 2a 5.06 .
7 Co 2b 19 Fe 2b 3.16 .
7 Co 2b 20 Fe 2b 7.23 .
7 Co 2b 21 Fe 2b 6.56 .
7 Co 2b 22 Fe 2b 4.29 .
7 Co 2b 23 Fe 2a 4.97 .
7 Co 2b 24 Fe 2a 5.62 .
7 Co 2b 25 Fe 2a 2.43 .
7 Co 2b 26 Fe 2a 8.62 .
7 Co 2b 27 Fe 2a 8.65 .
7 Co 2b 28 Fe 2a 2.42 .
8 Co 2b 9 Co 2b 2.76 .
8 Co 2b 10 Co 2b 9.84 .
8 Co 2b 11 Co 2b 3.96 .
8 Co 2b 12 Co 2b 7.01 .
8 Co 2b 13 Fe 2a 8.52 .
8 Co 2b 14 Fe 2a 2.49 .
8 Co 2b 15 Fe 2a 2.45 .
8 Co 2b 16 Fe 2a 8.61 .
8 Co 2b 17 Fe 2a 5.06 .
8 Co 2b 18 Fe 2a 5.54 .
8 Co 2b 19 Fe 2b 7.23 .
8 Co 2b 20 Fe 2b 3.16 .
8 Co 2b 21 Fe 2b 4.29 .
8 Co 2b 22 Fe 2b 6.56 .
8 Co 2b 23 Fe 2a 5.62 .
8 Co 2b 24 Fe 2a 4.97 .
8 Co 2b 25 Fe 2a 8.62 .
8 Co 2b 26 Fe 2a 2.43 .
8 Co 2b 27 Fe 2a 2.42 .
8 Co 2b 28 Fe 2a 8.65 .
9 Co 2b 10 Co 2b 10.22 .
9 Co 2b 11 Co 2b 2.85 .
9 Co 2b 12 Co 2b 7.52 .
9 Co 2b 13 Fe 2a 8.52 .
9 Co 2b 14 Fe 2a 2.50 .
9 Co 2b 15 Fe 2a 2.43 .
9 Co 2b 16 Fe 2a 8.60 .
9 Co 2b 17 Fe 2a 5.06 .
9 Co 2b 18 Fe 2a 5.54 .
9 Co 2b 19 Fe 2b 6.69 .
9 Co 2b 20 Fe 2b 4.19 .
9 Co 2b 21 Fe 2b 3.27 .
9 Co 2b 22 Fe 2b 7.13 .
9 Co 2b 23 Fe 2a 5.61 .
9 Co 2b 24 Fe 2a 4.98 .
9 Co 2b 25 Fe 2a 8.61 .
9 Co 2b 26 Fe 2a 2.45 .
9 Co 2b 27 Fe 2a 2.40 .
9 Co 2b 28 Fe 2a 8.66 .
10 Co 2b 11 Co 2b 7.52 .
10 Co 2b 12 Co 2b 2.85 .
10 Co 2b 13 Fe 2a 2.50 .
10 Co 2b 14 Fe 2a 8.52 .
10 Co 2b 15 Fe 2a 8.60 .
10 Co 2b 16 Fe 2a 2.43 .
10 Co 2b 17 Fe 2a 5.54 .
10 Co 2b 18 Fe 2a 5.06 .
10 Co 2b 19 Fe 2b 4.19 .
10 Co 2b 20 Fe 2b 6.69 .
10 Co 2b 21 Fe 2b 7.13 .
10 Co 2b 22 Fe 2b 3.27 .
10 Co 2b 23 Fe 2a 4.98 .
10 Co 2b 24 Fe 2a 5.61 .
10 Co 2b 25 Fe 2a 2.45 .
10 Co 2b 26 Fe 2a 8.61 .
10 Co 2b 27 Fe 2a 8.66 .
10 Co 2b 28 Fe 2a 2.40 .
11 Co 2b 12 Co 2b 10.22 .
11 Co 2b 13 Fe 2a 5.79 .
11 Co 2b 14 Fe 2a 4.81 .
11 Co 2b 15 Fe 2a 2.38 .
11 Co 2b 16 Fe 2a 8.69 .
11 Co 2b 17 Fe 2a 2.66 .
11 Co 2b 18 Fe 2a 8.26 .
11 Co 2b 19 Fe 2b 3.85 .
11 Co 2b 20 Fe 2b 6.60 .
11 Co 2b 21 Fe 2b 6.12 .
11 Co 2b 22 Fe 2b 4.64 .
11 Co 2b 23 Fe 2a 8.34 .
11 Co 2b 24 Fe 2a 2.62 .
11 Co 2b 25 Fe 2a 8.68 .
11 Co 2b 26 Fe 2a 2.40 .
11 Co 2b 27 Fe 2a 4.68 .
11 Co 2b 28 Fe 2a 5.92 .
12 Co 2b 13 Fe 2a 4.81 .
12 Co 2b 14 Fe 2a 5.79 .
12 Co 2b 15 Fe 2a 8.69 .
12 Co 2b 16 Fe 2a 2.38 .
12 Co 2b 17 Fe 2a 8.26 .
12 Co 2b 18 Fe 2a 2.66 .
12 Co 2b 19 Fe 2b 6.60 .
12 Co 2b 20 Fe 2b 3.85 .
12 Co 2b 21 Fe 2b 4.64 .
12 Co 2b 22 Fe 2b 6.12 .
12 Co 2b 23 Fe 2a 2.62 .
12 Co 2b 24 Fe 2a 8.34 .
12 Co 2b 25 Fe 2a 2.40 .
12 Co 2b 26 Fe 2a 8.68 .
12 Co 2b 27 Fe 2a 5.92 .
12 Co 2b 28 Fe 2a 4.68 .
13 Fe 2a 14 Fe 2a 10.22 .
13 Fe 2a 15 Fe 2a 6.83 .
13 Fe 2a 16 Fe 2a 4.09 .
13 Fe 2a 17 Fe 2a 3.63 .
13 Fe 2a 18 Fe 2a 6.80 .
13 Fe 2a 19 Fe 2b 2.52 .
13 Fe 2a 20 Fe 2b 8.47 .
13 Fe 2a 21 Fe 2b 8.35 .
13 Fe 2a 22 Fe 2b 2.61 .
13 Fe 2a 23 Fe 2a 6.13 .
13 Fe 2a 24 Fe 2a 4.63 .
13 Fe 2a 25 Fe 2a 3.01 .
13 Fe 2a 26 Fe 2a 7.37 .
13 Fe 2a 27 Fe 2a 9.71 .
13 Fe 2a 28 Fe 2a 2.76 .
14 Fe 2a 15 Fe 2a 4.09 .
14 Fe 2a 16 Fe 2a 6.83 .
14 Fe 2a 17 Fe 2a 6.80 .
14 Fe 2a 18 Fe 2a 3.63 .
14 Fe 2a 19 Fe 2b 8.47 .
14 Fe 2a 20 Fe 2b 2.52 .
14 Fe 2a 21 Fe 2b 2.61 .
14 Fe 2a 22 Fe 2b 8.35 .
14 Fe 2a 23 Fe 2a 4.63 .
14 Fe 2a 24 Fe 2a 6.13 .
14 Fe 2a 25 Fe 2a 7.37 .
14 Fe 2a 26 Fe 2a 3.01 .
14 Fe 2a 27 Fe 2a 2.76 .
14 Fe 2a 28 Fe 2a 9.71 .
15 Fe 2a 16 Fe 2a 10.22 .
15 Fe 2a 17 Fe 2a 3.20 .
15 Fe 2a 18 Fe 2a 7.19 .
15 Fe 2a 19 Fe 2b 5.57 .
15 Fe 2a 20 Fe 2b 5.02 .
15 Fe 2a 21 Fe 2b 5.12 .
15 Fe 2a 22 Fe 2b 5.47 .
15 Fe 2a 23 Fe 2a 6.73 .
15 Fe 2a 24 Fe 2a 4.16 .
15 Fe 2a 25 Fe 2a 9.84 .
15 Fe 2a 26 Fe 2a 2.76 .
15 Fe 2a 27 Fe 2a 2.88 .
15 Fe 2a 28 Fe 2a 7.49 .
16 Fe 2a 17 Fe 2a 7.19 .
16 Fe 2a 18 Fe 2a 3.20 .
16 Fe 2a 19 Fe 2b 5.02 .
16 Fe 2a 20 Fe 2b 5.57 .
16 Fe 2a 21 Fe 2b 5.47 .
16 Fe 2a 22 Fe 2b 5.12 .
16 Fe 2a 23 Fe 2a 4.16 .
16 Fe 2a 24 Fe 2a 6.73 .
16 Fe 2a 25 Fe 2a 2.76 .
16 Fe 2a 26 Fe 2a 9.84 .
16 Fe 2a 27 Fe 2a 7.49 .
16 Fe 2a 28 Fe 2a 2.88 .
17 Fe 2a 18 Fe 2a 10.22 .
17 Fe 2a 19 Fe 2b 2.81 .
17 Fe 2a 20 Fe 2b 8.06 .
17 Fe 2a 21 Fe 2b 8.17 .
17 Fe 2a 22 Fe 2b 2.73 .
17 Fe 2a 23 Fe 2a 9.76 .
17 Fe 2a 24 Fe 2a 2.76 .
17 Fe 2a 25 Fe 2a 6.64 .
17 Fe 2a 26 Fe 2a 4.23 .
17 Fe 2a 27 Fe 2a 6.08 .
17 Fe 2a 28 Fe 2a 4.67 .
18 Fe 2a 19 Fe 2b 8.06 .
18 Fe 2a 20 Fe 2b 2.81 .
18 Fe 2a 21 Fe 2b 2.73 .
18 Fe 2a 22 Fe 2b 8.17 .
18 Fe 2a 23 Fe 2a 2.76 .
18 Fe 2a 24 Fe 2a 9.76 .
18 Fe 2a 25 Fe 2a 4.23 .
18 Fe 2a 26 Fe 2a 6.64 .
18 Fe 2a 27 Fe 2a 4.67 .
18 Fe 2a 28 Fe 2a 6.08 .
19 Fe 2b 20 Fe 2b 10.22 .
19 Fe 2b 21 Fe 2b 9.72 .
19 Fe 2b 22 Fe 2b 2.76 .
19 Fe 2b 23 Fe 2a 7.98 .
19 Fe 2b 24 Fe 2a 2.88 .
19 Fe 2b 25 Fe 2a 5.01 .
19 Fe 2b 26 Fe 2a 5.59 .
19 Fe 2b 27 Fe 2a 8.33 .
19 Fe 2b 28 Fe 2a 2.62 .
20 Fe 2b 21 Fe 2b 2.76 .
20 Fe 2b 22 Fe 2b 9.72 .
20 Fe 2b 23 Fe 2a 2.88 .
20 Fe 2b 24 Fe 2a 7.98 .
20 Fe 2b 25 Fe 2a 5.59 .
20 Fe 2b 26 Fe 2a 5.01 .
20 Fe 2b 27 Fe 2a 2.62 .
20 Fe 2b 28 Fe 2a 8.33 .
21 Fe 2b 22 Fe 2b 10.22 .
21 Fe 2b 23 Fe 2a 2.78 .
21 Fe 2b 24 Fe 2a 8.10 .
21 Fe 2b 25 Fe 2a 5.47 .
21 Fe 2b 26 Fe 2a 5.12 .
21 Fe 2b 27 Fe 2a 2.69 .
21 Fe 2b 28 Fe 2a 8.22 .
22 Fe 2b 23 Fe 2a 8.10 .
22 Fe 2b 24 Fe 2a 2.78 .
22 Fe 2b 25 Fe 2a 5.12 .
22 Fe 2b 26 Fe 2a 5.47 .
22 Fe 2b 27 Fe 2a 8.22 .
22 Fe 2b 28 Fe 2a 2.69 .
23 Fe 2a 24 Fe 2a 10.22 .
23 Fe 2a 25 Fe 2a 3.12 .
23 Fe 2a 26 Fe 2a 7.27 .
23 Fe 2a 27 Fe 2a 3.85 .
23 Fe 2a 28 Fe 2a 6.60 .
24 Fe 2a 25 Fe 2a 7.27 .
24 Fe 2a 26 Fe 2a 3.12 .
24 Fe 2a 27 Fe 2a 6.60 .
24 Fe 2a 28 Fe 2a 3.85 .
25 Fe 2a 26 Fe 2a 10.22 .
25 Fe 2a 27 Fe 2a 6.97 .
25 Fe 2a 28 Fe 2a 3.98 .
26 Fe 2a 27 Fe 2a 3.98 .
26 Fe 2a 28 Fe 2a 6.97 .
27 Fe 2a 28 Fe 2a 10.22 .
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) = (16, 16, 4) 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

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