Material:

Fe3N

ID:

MMD-1257

Explore database:

Compounds with the same formula: Fe3N (7 entries found)
Compounds with the same elements: Fe-N (38 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

trigonal

Space group number

149

Hermann-Mauguin

P312

Hall

P 3 2

Point group

32

Structure data:

Normalized formula

Fe3N

The number of formula units per unit cell

8

The total number of atoms per unit cell

32

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

4.6569

b (Å)

4.6569

c (Å)

17.2310

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

323.619

Density (g/cm3)

7.452

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-64.2 meV/atom

Formation energy above hull

3.7 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe3N

7 entries found

Compounds with the same elements: Fe-N

38 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

48.19 μB/cell

Averaged magnetic moment

1.51 μB/atom

Magnetic polarization, Js = μ0Ms

1.74 T (= 1384.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.61 MJ/m3 (= -1.23 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.50

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 6l 0.005954 0.339661 0.937716 1.88 . .
2 Fe 6l 0.999562 0.327711 0.187334 1.88 . .
3 Fe 6l 0.000062 0.325928 0.687648 1.95 . .
4 Fe 6l 0.333707 0.339661 0.062284 1.88 . .
5 Fe 6l 0.326705 0.326842 0.562589 1.94 . .
6 Fe 6l 0.325866 0.325928 0.312352 1.95 . .
7 Fe 6l 0.328150 0.327711 0.812666 1.88 . .
8 Fe 6l 0.660339 0.666293 0.937716 1.88 . .
9 Fe 6l 0.672289 0.671850 0.187334 1.88 . .
10 Fe 6l 0.674072 0.674134 0.687648 1.95 . .
11 Fe 6l 0.673158 0.673295 0.437411 1.94 . .
12 Fe 6l 0.333707 0.994046 0.937716 1.88 . .
13 Fe 6l 0.328150 0.000438 0.187334 1.88 . .
14 Fe 6l 0.326705 0.999863 0.437411 1.94 . .
15 Fe 6l 0.325866 0.999938 0.687648 1.95 . .
16 Fe 6l 0.660339 0.994046 0.062284 1.88 . .
17 Fe 6l 0.674072 0.999938 0.312352 1.95 . .
18 Fe 6l 0.673158 0.999863 0.562589 1.94 . .
19 Fe 6l 0.672289 0.000438 0.812666 1.88 . .
20 Fe 6l 0.005954 0.666293 0.062284 1.88 . .
21 Fe 6l 0.000062 0.674134 0.312352 1.95 . .
22 Fe 6l 0.000137 0.673295 0.562589 1.94 . .
23 Fe 6l 0.999562 0.671850 0.812666 1.88 . .
24 Fe 6l 0.000137 0.326842 0.437411 1.94 . .
25 N 2h 0.333333 0.666667 0.249461 -0.07 . .
26 N 2h 0.333333 0.666667 0.500000 -0.06 . .
27 N 1d 0.333333 0.666667 0.750539 -0.07 . .
28 N 1a 0.000000 0.000000 0.000000 -0.08 . .
29 N 2i 0.666667 0.333333 0.124649 -0.07 . .
30 N 2i 0.666667 0.333333 0.374998 -0.06 . .
31 N 2i 0.666667 0.333333 0.625002 -0.06 . .
32 N 2i 0.666667 0.333333 0.875351 -0.07 . .
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 6l 2 Fe 6l 4.30 .
1 Fe 6l 3 Fe 6l 4.31 .
1 Fe 6l 4 Fe 6l 2.63 .
1 Fe 6l 5 Fe 6l 6.64 .
1 Fe 6l 6 Fe 6l 6.63 .
1 Fe 6l 7 Fe 6l 2.64 .
1 Fe 6l 8 Fe 6l 2.64 .
1 Fe 6l 9 Fe 6l 5.07 .
1 Fe 6l 10 Fe 6l 5.08 .
1 Fe 6l 11 Fe 6l 9.02 .
1 Fe 6l 12 Fe 6l 2.64 .
1 Fe 6l 13 Fe 6l 5.06 .
1 Fe 6l 14 Fe 6l 9.01 .
1 Fe 6l 15 Fe 6l 5.06 .
1 Fe 6l 16 Fe 6l 2.68 .
1 Fe 6l 17 Fe 6l 6.64 .
1 Fe 6l 18 Fe 6l 6.65 .
1 Fe 6l 19 Fe 6l 2.66 .
1 Fe 6l 20 Fe 6l 2.63 .
1 Fe 6l 21 Fe 6l 6.64 .
1 Fe 6l 22 Fe 6l 6.65 .
1 Fe 6l 23 Fe 6l 2.66 .
1 Fe 6l 24 Fe 6l 8.61 .
1 Fe 6l 25 N 2h 5.58 .
1 Fe 6l 26 N 2h 7.69 .
1 Fe 6l 27 N 1d 3.57 .
1 Fe 6l 28 N 1a 1.90 .
1 Fe 6l 29 N 2i 3.58 .
1 Fe 6l 30 N 2i 7.70 .
1 Fe 6l 31 N 2i 5.61 .
1 Fe 6l 32 N 2i 1.90 .
2 Fe 6l 3 Fe 6l 8.61 .
2 Fe 6l 4 Fe 6l 2.64 .
2 Fe 6l 5 Fe 6l 6.64 .
2 Fe 6l 6 Fe 6l 2.64 .
2 Fe 6l 7 Fe 6l 6.63 .
2 Fe 6l 8 Fe 6l 5.06 .
2 Fe 6l 9 Fe 6l 2.65 .
2 Fe 6l 10 Fe 6l 9.00 .
2 Fe 6l 11 Fe 6l 5.05 .
2 Fe 6l 12 Fe 6l 5.07 .
2 Fe 6l 13 Fe 6l 2.65 .
2 Fe 6l 14 Fe 6l 5.05 .
2 Fe 6l 15 Fe 6l 9.01 .
2 Fe 6l 16 Fe 6l 2.66 .
2 Fe 6l 17 Fe 6l 2.64 .
2 Fe 6l 18 Fe 6l 6.64 .
2 Fe 6l 19 Fe 6l 6.63 .
2 Fe 6l 20 Fe 6l 2.66 .
2 Fe 6l 21 Fe 6l 2.69 .
2 Fe 6l 22 Fe 6l 6.66 .
2 Fe 6l 23 Fe 6l 6.65 .
2 Fe 6l 24 Fe 6l 4.31 .
2 Fe 6l 25 N 2h 1.90 .
2 Fe 6l 26 N 2h 5.61 .
2 Fe 6l 27 N 1d 7.69 .
2 Fe 6l 28 N 1a 3.57 .
2 Fe 6l 29 N 2i 1.90 .
2 Fe 6l 30 N 2i 3.59 .
2 Fe 6l 31 N 2i 7.70 .
2 Fe 6l 32 N 2i 5.60 .
3 Fe 6l 4 Fe 6l 6.63 .
3 Fe 6l 5 Fe 6l 2.64 .
3 Fe 6l 6 Fe 6l 6.64 .
3 Fe 6l 7 Fe 6l 2.64 .
3 Fe 6l 8 Fe 6l 5.06 .
3 Fe 6l 9 Fe 6l 9.01 .
3 Fe 6l 10 Fe 6l 2.63 .
3 Fe 6l 11 Fe 6l 5.05 .
3 Fe 6l 12 Fe 6l 5.08 .
3 Fe 6l 13 Fe 6l 9.00 .
3 Fe 6l 14 Fe 6l 5.05 .
3 Fe 6l 15 Fe 6l 2.63 .
3 Fe 6l 16 Fe 6l 6.64 .
3 Fe 6l 17 Fe 6l 6.64 .
3 Fe 6l 18 Fe 6l 2.64 .
3 Fe 6l 19 Fe 6l 2.64 .
3 Fe 6l 20 Fe 6l 6.64 .
3 Fe 6l 21 Fe 6l 6.67 .
3 Fe 6l 22 Fe 6l 2.69 .
3 Fe 6l 23 Fe 6l 2.69 .
3 Fe 6l 24 Fe 6l 4.31 .
3 Fe 6l 25 N 2h 7.71 .
3 Fe 6l 26 N 2h 3.59 .
3 Fe 6l 27 N 1d 1.91 .
3 Fe 6l 28 N 1a 5.59 .
3 Fe 6l 29 N 2i 7.69 .
3 Fe 6l 30 N 2i 5.61 .
3 Fe 6l 31 N 2i 1.91 .
3 Fe 6l 32 N 2i 3.60 .
4 Fe 6l 5 Fe 6l 8.61 .
4 Fe 6l 6 Fe 6l 4.31 .
4 Fe 6l 7 Fe 6l 4.30 .
4 Fe 6l 8 Fe 6l 2.63 .
4 Fe 6l 9 Fe 6l 2.66 .
4 Fe 6l 10 Fe 6l 6.64 .
4 Fe 6l 11 Fe 6l 6.65 .
4 Fe 6l 12 Fe 6l 2.68 .
4 Fe 6l 13 Fe 6l 2.66 .
4 Fe 6l 14 Fe 6l 6.65 .
4 Fe 6l 15 Fe 6l 6.64 .
4 Fe 6l 16 Fe 6l 2.64 .
4 Fe 6l 17 Fe 6l 5.06 .
4 Fe 6l 18 Fe 6l 9.01 .
4 Fe 6l 19 Fe 6l 5.06 .
4 Fe 6l 20 Fe 6l 2.64 .
4 Fe 6l 21 Fe 6l 5.08 .
4 Fe 6l 22 Fe 6l 9.02 .
4 Fe 6l 23 Fe 6l 5.07 .
4 Fe 6l 24 Fe 6l 6.64 .
4 Fe 6l 25 N 2h 3.57 .
4 Fe 6l 26 N 2h 7.69 .
4 Fe 6l 27 N 1d 5.58 .
4 Fe 6l 28 N 1a 1.90 .
4 Fe 6l 29 N 2i 1.90 .
4 Fe 6l 30 N 2i 5.61 .
4 Fe 6l 31 N 2i 7.70 .
4 Fe 6l 32 N 2i 3.58 .
5 Fe 6l 6 Fe 6l 4.31 .
5 Fe 6l 7 Fe 6l 4.31 .
5 Fe 6l 8 Fe 6l 6.65 .
5 Fe 6l 9 Fe 6l 6.66 .
5 Fe 6l 10 Fe 6l 2.69 .
5 Fe 6l 11 Fe 6l 2.69 .
5 Fe 6l 12 Fe 6l 6.65 .
5 Fe 6l 13 Fe 6l 6.64 .
5 Fe 6l 14 Fe 6l 2.64 .
5 Fe 6l 15 Fe 6l 2.64 .
5 Fe 6l 16 Fe 6l 9.02 .
5 Fe 6l 17 Fe 6l 5.05 .
5 Fe 6l 18 Fe 6l 2.64 .
5 Fe 6l 19 Fe 6l 5.05 .
5 Fe 6l 20 Fe 6l 9.01 .
5 Fe 6l 21 Fe 6l 5.05 .
5 Fe 6l 22 Fe 6l 2.64 .
5 Fe 6l 23 Fe 6l 5.05 .
5 Fe 6l 24 Fe 6l 2.64 .
5 Fe 6l 25 N 2h 5.62 .
5 Fe 6l 26 N 2h 1.90 .
5 Fe 6l 27 N 1d 3.60 .
5 Fe 6l 28 N 1a 7.69 .
5 Fe 6l 29 N 2i 7.71 .
5 Fe 6l 30 N 2i 3.59 .
5 Fe 6l 31 N 2i 1.90 .
5 Fe 6l 32 N 2i 5.61 .
6 Fe 6l 7 Fe 6l 8.61 .
6 Fe 6l 8 Fe 6l 6.64 .
6 Fe 6l 9 Fe 6l 2.69 .
6 Fe 6l 10 Fe 6l 6.67 .
6 Fe 6l 11 Fe 6l 2.69 .
6 Fe 6l 12 Fe 6l 6.64 .
6 Fe 6l 13 Fe 6l 2.64 .
6 Fe 6l 14 Fe 6l 2.64 .
6 Fe 6l 15 Fe 6l 6.64 .
6 Fe 6l 16 Fe 6l 5.08 .
6 Fe 6l 17 Fe 6l 2.63 .
6 Fe 6l 18 Fe 6l 5.05 .
6 Fe 6l 19 Fe 6l 9.00 .
6 Fe 6l 20 Fe 6l 5.06 .
6 Fe 6l 21 Fe 6l 2.63 .
6 Fe 6l 22 Fe 6l 5.05 .
6 Fe 6l 23 Fe 6l 9.01 .
6 Fe 6l 24 Fe 6l 2.64 .
6 Fe 6l 25 N 2h 1.91 .
6 Fe 6l 26 N 2h 3.59 .
6 Fe 6l 27 N 1d 7.71 .
6 Fe 6l 28 N 1a 5.59 .
6 Fe 6l 29 N 2i 3.60 .
6 Fe 6l 30 N 2i 1.91 .
6 Fe 6l 31 N 2i 5.61 .
6 Fe 6l 32 N 2i 7.69 .
7 Fe 6l 8 Fe 6l 2.66 .
7 Fe 6l 9 Fe 6l 6.65 .
7 Fe 6l 10 Fe 6l 2.69 .
7 Fe 6l 11 Fe 6l 6.66 .
7 Fe 6l 12 Fe 6l 2.66 .
7 Fe 6l 13 Fe 6l 6.63 .
7 Fe 6l 14 Fe 6l 6.64 .
7 Fe 6l 15 Fe 6l 2.64 .
7 Fe 6l 16 Fe 6l 5.07 .
7 Fe 6l 17 Fe 6l 9.01 .
7 Fe 6l 18 Fe 6l 5.05 .
7 Fe 6l 19 Fe 6l 2.65 .
7 Fe 6l 20 Fe 6l 5.06 .
7 Fe 6l 21 Fe 6l 9.00 .
7 Fe 6l 22 Fe 6l 5.05 .
7 Fe 6l 23 Fe 6l 2.65 .
7 Fe 6l 24 Fe 6l 6.64 .
7 Fe 6l 25 N 2h 7.69 .
7 Fe 6l 26 N 2h 5.61 .
7 Fe 6l 27 N 1d 1.90 .
7 Fe 6l 28 N 1a 3.57 .
7 Fe 6l 29 N 2i 5.60 .
7 Fe 6l 30 N 2i 7.70 .
7 Fe 6l 31 N 2i 3.59 .
7 Fe 6l 32 N 2i 1.90 .
8 Fe 6l 9 Fe 6l 4.30 .
8 Fe 6l 10 Fe 6l 4.31 .
8 Fe 6l 11 Fe 6l 8.61 .
8 Fe 6l 12 Fe 6l 2.64 .
8 Fe 6l 13 Fe 6l 5.07 .
8 Fe 6l 14 Fe 6l 9.02 .
8 Fe 6l 15 Fe 6l 5.08 .
8 Fe 6l 16 Fe 6l 2.63 .
8 Fe 6l 17 Fe 6l 6.63 .
8 Fe 6l 18 Fe 6l 6.64 .
8 Fe 6l 19 Fe 6l 2.64 .
8 Fe 6l 20 Fe 6l 2.68 .
8 Fe 6l 21 Fe 6l 6.64 .
8 Fe 6l 22 Fe 6l 6.65 .
8 Fe 6l 23 Fe 6l 2.66 .
8 Fe 6l 24 Fe 6l 9.01 .
8 Fe 6l 25 N 2h 5.58 .
8 Fe 6l 26 N 2h 7.69 .
8 Fe 6l 27 N 1d 3.57 .
8 Fe 6l 28 N 1a 1.90 .
8 Fe 6l 29 N 2i 3.58 .
8 Fe 6l 30 N 2i 7.70 .
8 Fe 6l 31 N 2i 5.61 .
8 Fe 6l 32 N 2i 1.90 .
9 Fe 6l 10 Fe 6l 8.61 .
9 Fe 6l 11 Fe 6l 4.31 .
9 Fe 6l 12 Fe 6l 5.06 .
9 Fe 6l 13 Fe 6l 2.65 .
9 Fe 6l 14 Fe 6l 5.05 .
9 Fe 6l 15 Fe 6l 9.00 .
9 Fe 6l 16 Fe 6l 2.64 .
9 Fe 6l 17 Fe 6l 2.64 .
9 Fe 6l 18 Fe 6l 6.64 .
9 Fe 6l 19 Fe 6l 6.63 .
9 Fe 6l 20 Fe 6l 2.66 .
9 Fe 6l 21 Fe 6l 2.64 .
9 Fe 6l 22 Fe 6l 6.64 .
9 Fe 6l 23 Fe 6l 6.63 .
9 Fe 6l 24 Fe 6l 5.05 .
9 Fe 6l 25 N 2h 1.90 .
9 Fe 6l 26 N 2h 5.61 .
9 Fe 6l 27 N 1d 7.69 .
9 Fe 6l 28 N 1a 3.57 .
9 Fe 6l 29 N 2i 1.90 .
9 Fe 6l 30 N 2i 3.59 .
9 Fe 6l 31 N 2i 7.70 .
9 Fe 6l 32 N 2i 5.60 .
10 Fe 6l 11 Fe 6l 4.31 .
10 Fe 6l 12 Fe 6l 5.06 .
10 Fe 6l 13 Fe 6l 9.01 .
10 Fe 6l 14 Fe 6l 5.05 .
10 Fe 6l 15 Fe 6l 2.63 .
10 Fe 6l 16 Fe 6l 6.63 .
10 Fe 6l 17 Fe 6l 6.64 .
10 Fe 6l 18 Fe 6l 2.64 .
10 Fe 6l 19 Fe 6l 2.64 .
10 Fe 6l 20 Fe 6l 6.64 .
10 Fe 6l 21 Fe 6l 6.64 .
10 Fe 6l 22 Fe 6l 2.64 .
10 Fe 6l 23 Fe 6l 2.64 .
10 Fe 6l 24 Fe 6l 5.05 .
10 Fe 6l 25 N 2h 7.71 .
10 Fe 6l 26 N 2h 3.59 .
10 Fe 6l 27 N 1d 1.91 .
10 Fe 6l 28 N 1a 5.59 .
10 Fe 6l 29 N 2i 7.69 .
10 Fe 6l 30 N 2i 5.61 .
10 Fe 6l 31 N 2i 1.91 .
10 Fe 6l 32 N 2i 3.60 .
11 Fe 6l 12 Fe 6l 9.01 .
11 Fe 6l 13 Fe 6l 5.05 .
11 Fe 6l 14 Fe 6l 2.64 .
11 Fe 6l 15 Fe 6l 5.05 .
11 Fe 6l 16 Fe 6l 6.64 .
11 Fe 6l 17 Fe 6l 2.64 .
11 Fe 6l 18 Fe 6l 2.64 .
11 Fe 6l 19 Fe 6l 6.64 .
11 Fe 6l 20 Fe 6l 6.65 .
11 Fe 6l 21 Fe 6l 2.64 .
11 Fe 6l 22 Fe 6l 2.64 .
11 Fe 6l 23 Fe 6l 6.64 .
11 Fe 6l 24 Fe 6l 2.64 .
11 Fe 6l 25 N 2h 3.60 .
11 Fe 6l 26 N 2h 1.90 .
11 Fe 6l 27 N 1d 5.62 .
11 Fe 6l 28 N 1a 7.69 .
11 Fe 6l 29 N 2i 5.61 .
11 Fe 6l 30 N 2i 1.90 .
11 Fe 6l 31 N 2i 3.59 .
11 Fe 6l 32 N 2i 7.71 .
12 Fe 6l 13 Fe 6l 4.30 .
12 Fe 6l 14 Fe 6l 8.61 .
12 Fe 6l 15 Fe 6l 4.31 .
12 Fe 6l 16 Fe 6l 2.63 .
12 Fe 6l 17 Fe 6l 6.64 .
12 Fe 6l 18 Fe 6l 6.65 .
12 Fe 6l 19 Fe 6l 2.66 .
12 Fe 6l 20 Fe 6l 2.63 .
12 Fe 6l 21 Fe 6l 6.63 .
12 Fe 6l 22 Fe 6l 6.64 .
12 Fe 6l 23 Fe 6l 2.64 .
12 Fe 6l 24 Fe 6l 9.02 .
12 Fe 6l 25 N 2h 5.58 .
12 Fe 6l 26 N 2h 7.69 .
12 Fe 6l 27 N 1d 3.57 .
12 Fe 6l 28 N 1a 1.90 .
12 Fe 6l 29 N 2i 3.58 .
12 Fe 6l 30 N 2i 7.70 .
12 Fe 6l 31 N 2i 5.61 .
12 Fe 6l 32 N 2i 1.90 .
13 Fe 6l 14 Fe 6l 4.31 .
13 Fe 6l 15 Fe 6l 8.61 .
13 Fe 6l 16 Fe 6l 2.66 .
13 Fe 6l 17 Fe 6l 2.69 .
13 Fe 6l 18 Fe 6l 6.66 .
13 Fe 6l 19 Fe 6l 6.65 .
13 Fe 6l 20 Fe 6l 2.64 .
13 Fe 6l 21 Fe 6l 2.64 .
13 Fe 6l 22 Fe 6l 6.64 .
13 Fe 6l 23 Fe 6l 6.63 .
13 Fe 6l 24 Fe 6l 5.05 .
13 Fe 6l 25 N 2h 1.90 .
13 Fe 6l 26 N 2h 5.61 .
13 Fe 6l 27 N 1d 7.69 .
13 Fe 6l 28 N 1a 3.57 .
13 Fe 6l 29 N 2i 1.90 .
13 Fe 6l 30 N 2i 3.59 .
13 Fe 6l 31 N 2i 7.70 .
13 Fe 6l 32 N 2i 5.60 .
14 Fe 6l 15 Fe 6l 4.31 .
14 Fe 6l 16 Fe 6l 6.65 .
14 Fe 6l 17 Fe 6l 2.69 .
14 Fe 6l 18 Fe 6l 2.69 .
14 Fe 6l 19 Fe 6l 6.66 .
14 Fe 6l 20 Fe 6l 6.64 .
14 Fe 6l 21 Fe 6l 2.64 .
14 Fe 6l 22 Fe 6l 2.64 .
14 Fe 6l 23 Fe 6l 6.64 .
14 Fe 6l 24 Fe 6l 2.64 .
14 Fe 6l 25 N 2h 3.60 .
14 Fe 6l 26 N 2h 1.90 .
14 Fe 6l 27 N 1d 5.62 .
14 Fe 6l 28 N 1a 7.69 .
14 Fe 6l 29 N 2i 5.61 .
14 Fe 6l 30 N 2i 1.90 .
14 Fe 6l 31 N 2i 3.59 .
14 Fe 6l 32 N 2i 7.71 .
15 Fe 6l 16 Fe 6l 6.64 .
15 Fe 6l 17 Fe 6l 6.67 .
15 Fe 6l 18 Fe 6l 2.69 .
15 Fe 6l 19 Fe 6l 2.69 .
15 Fe 6l 20 Fe 6l 6.63 .
15 Fe 6l 21 Fe 6l 6.64 .
15 Fe 6l 22 Fe 6l 2.64 .
15 Fe 6l 23 Fe 6l 2.64 .
15 Fe 6l 24 Fe 6l 5.05 .
15 Fe 6l 25 N 2h 7.71 .
15 Fe 6l 26 N 2h 3.59 .
15 Fe 6l 27 N 1d 1.91 .
15 Fe 6l 28 N 1a 5.59 .
15 Fe 6l 29 N 2i 7.69 .
15 Fe 6l 30 N 2i 5.61 .
15 Fe 6l 31 N 2i 1.91 .
15 Fe 6l 32 N 2i 3.60 .
16 Fe 6l 17 Fe 6l 4.31 .
16 Fe 6l 18 Fe 6l 8.61 .
16 Fe 6l 19 Fe 6l 4.30 .
16 Fe 6l 20 Fe 6l 2.64 .
16 Fe 6l 21 Fe 6l 5.06 .
16 Fe 6l 22 Fe 6l 9.01 .
16 Fe 6l 23 Fe 6l 5.06 .
16 Fe 6l 24 Fe 6l 6.65 .
16 Fe 6l 25 N 2h 3.57 .
16 Fe 6l 26 N 2h 7.69 .
16 Fe 6l 27 N 1d 5.58 .
16 Fe 6l 28 N 1a 1.90 .
16 Fe 6l 29 N 2i 1.90 .
16 Fe 6l 30 N 2i 5.61 .
16 Fe 6l 31 N 2i 7.70 .
16 Fe 6l 32 N 2i 3.58 .
17 Fe 6l 18 Fe 6l 4.31 .
17 Fe 6l 19 Fe 6l 8.61 .
17 Fe 6l 20 Fe 6l 5.08 .
17 Fe 6l 21 Fe 6l 2.63 .
17 Fe 6l 22 Fe 6l 5.05 .
17 Fe 6l 23 Fe 6l 9.00 .
17 Fe 6l 24 Fe 6l 2.64 .
17 Fe 6l 25 N 2h 1.91 .
17 Fe 6l 26 N 2h 3.59 .
17 Fe 6l 27 N 1d 7.71 .
17 Fe 6l 28 N 1a 5.59 .
17 Fe 6l 29 N 2i 3.60 .
17 Fe 6l 30 N 2i 1.91 .
17 Fe 6l 31 N 2i 5.61 .
17 Fe 6l 32 N 2i 7.69 .
18 Fe 6l 19 Fe 6l 4.31 .
18 Fe 6l 20 Fe 6l 9.02 .
18 Fe 6l 21 Fe 6l 5.05 .
18 Fe 6l 22 Fe 6l 2.64 .
18 Fe 6l 23 Fe 6l 5.05 .
18 Fe 6l 24 Fe 6l 2.64 .
18 Fe 6l 25 N 2h 5.62 .
18 Fe 6l 26 N 2h 1.90 .
18 Fe 6l 27 N 1d 3.60 .
18 Fe 6l 28 N 1a 7.69 .
18 Fe 6l 29 N 2i 7.71 .
18 Fe 6l 30 N 2i 3.59 .
18 Fe 6l 31 N 2i 1.90 .
18 Fe 6l 32 N 2i 5.61 .
19 Fe 6l 20 Fe 6l 5.07 .
19 Fe 6l 21 Fe 6l 9.01 .
19 Fe 6l 22 Fe 6l 5.05 .
19 Fe 6l 23 Fe 6l 2.65 .
19 Fe 6l 24 Fe 6l 6.64 .
19 Fe 6l 25 N 2h 7.69 .
19 Fe 6l 26 N 2h 5.61 .
19 Fe 6l 27 N 1d 1.90 .
19 Fe 6l 28 N 1a 3.57 .
19 Fe 6l 29 N 2i 5.60 .
19 Fe 6l 30 N 2i 7.70 .
19 Fe 6l 31 N 2i 3.59 .
19 Fe 6l 32 N 2i 1.90 .
20 Fe 6l 21 Fe 6l 4.31 .
20 Fe 6l 22 Fe 6l 8.61 .
20 Fe 6l 23 Fe 6l 4.30 .
20 Fe 6l 24 Fe 6l 6.65 .
20 Fe 6l 25 N 2h 3.57 .
20 Fe 6l 26 N 2h 7.69 .
20 Fe 6l 27 N 1d 5.58 .
20 Fe 6l 28 N 1a 1.90 .
20 Fe 6l 29 N 2i 1.90 .
20 Fe 6l 30 N 2i 5.61 .
20 Fe 6l 31 N 2i 7.70 .
20 Fe 6l 32 N 2i 3.58 .
21 Fe 6l 22 Fe 6l 4.31 .
21 Fe 6l 23 Fe 6l 8.61 .
21 Fe 6l 24 Fe 6l 2.69 .
21 Fe 6l 25 N 2h 1.91 .
21 Fe 6l 26 N 2h 3.59 .
21 Fe 6l 27 N 1d 7.71 .
21 Fe 6l 28 N 1a 5.59 .
21 Fe 6l 29 N 2i 3.60 .
21 Fe 6l 30 N 2i 1.91 .
21 Fe 6l 31 N 2i 5.61 .
21 Fe 6l 32 N 2i 7.69 .
22 Fe 6l 23 Fe 6l 4.31 .
22 Fe 6l 24 Fe 6l 2.69 .
22 Fe 6l 25 N 2h 5.62 .
22 Fe 6l 26 N 2h 1.90 .
22 Fe 6l 27 N 1d 3.60 .
22 Fe 6l 28 N 1a 7.69 .
22 Fe 6l 29 N 2i 7.71 .
22 Fe 6l 30 N 2i 3.59 .
22 Fe 6l 31 N 2i 1.90 .
22 Fe 6l 32 N 2i 5.61 .
23 Fe 6l 24 Fe 6l 6.66 .
23 Fe 6l 25 N 2h 7.69 .
23 Fe 6l 26 N 2h 5.61 .
23 Fe 6l 27 N 1d 1.90 .
23 Fe 6l 28 N 1a 3.57 .
23 Fe 6l 29 N 2i 5.60 .
23 Fe 6l 30 N 2i 7.70 .
23 Fe 6l 31 N 2i 3.59 .
23 Fe 6l 32 N 2i 1.90 .
24 Fe 6l 25 N 2h 3.60 .
24 Fe 6l 26 N 2h 1.90 .
24 Fe 6l 27 N 1d 5.62 .
24 Fe 6l 28 N 1a 7.69 .
24 Fe 6l 29 N 2i 5.61 .
24 Fe 6l 30 N 2i 1.90 .
24 Fe 6l 31 N 2i 3.59 .
24 Fe 6l 32 N 2i 7.71 .
25 N 2h 26 N 2h 4.32 .
25 N 2h 27 N 1d 8.60 .
25 N 2h 28 N 1a 5.07 .
25 N 2h 29 N 2i 3.44 .
25 N 2h 30 N 2i 3.45 .
25 N 2h 31 N 2i 7.01 .
25 N 2h 32 N 2i 6.98 .
26 N 2h 27 N 1d 4.32 .
26 N 2h 28 N 1a 9.03 .
26 N 2h 29 N 2i 7.00 .
26 N 2h 30 N 2i 3.45 .
26 N 2h 31 N 2i 3.45 .
26 N 2h 32 N 2i 7.00 .
27 N 1d 28 N 1a 5.07 .
27 N 1d 29 N 2i 6.98 .
27 N 1d 30 N 2i 7.01 .
27 N 1d 31 N 2i 3.45 .
27 N 1d 32 N 2i 3.44 .
28 N 1a 29 N 2i 3.44 .
28 N 1a 30 N 2i 7.00 .
28 N 1a 31 N 2i 7.00 .
28 N 1a 32 N 2i 3.44 .
29 N 2i 30 N 2i 4.31 .
29 N 2i 31 N 2i 8.61 .
29 N 2i 32 N 2i 4.30 .
30 N 2i 31 N 2i 4.31 .
30 N 2i 32 N 2i 8.61 .
31 N 2i 32 N 2i 4.31 .
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) = (12, 12, 2) 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-673635
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