Material:

Fe3N

ID:

MMD-825

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

AGA search

Lattice parameters:

a (Å)

5.4200

b (Å)

5.4200

c (Å)

17.2270

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

438.267

Density (g/cm3)

5.503

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

669.2 meV/atom

Formation energy above hull

737.1 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

68.97 μB/cell

Averaged magnetic moment

2.16 μB/atom

Magnetic polarization, Js = μ0Ms

1.83 T (= 1456.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.02 MJ/m3 (= 2.80 meV/cell)

Magnetic anisotropy constant, Kb-c

0.00 MJ/m3 (= 0.01 meV/cell)

Magnetic anisotropy constant, Kb-a

-1.02 MJ/m3 (= -2.79 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.69

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 6l 0.932030 0.335920 0.062200 2.78 . .
2 Fe 6l 0.664080 0.596110 0.062200 2.78 . .
3 Fe 6l 0.403890 0.067970 0.062200 2.78 . .
4 Fe 6l 0.664080 0.067970 0.937800 2.78 . .
5 Fe 6l 0.403890 0.335920 0.937800 2.78 . .
6 Fe 6l 0.932030 0.596110 0.937800 2.78 . .
7 Fe 6l 0.984070 0.257130 0.815640 2.80 . .
8 Fe 6l 0.742870 0.726940 0.815640 2.80 . .
9 Fe 6l 0.273060 0.015930 0.815640 2.80 . .
10 Fe 6l 0.742870 0.015930 0.184360 2.80 . .
11 Fe 6l 0.273060 0.257130 0.184360 2.80 . .
12 Fe 6l 0.984070 0.726940 0.184360 2.80 . .
13 Fe 6l 0.994850 0.255520 0.563580 2.76 . .
14 Fe 6l 0.744480 0.739330 0.563580 2.76 . .
15 Fe 6l 0.260670 0.005150 0.563580 2.76 . .
16 Fe 6l 0.744480 0.005150 0.436420 2.76 . .
17 Fe 6l 0.260670 0.255520 0.436420 2.76 . .
18 Fe 6l 0.994850 0.739330 0.436420 2.76 . .
19 Fe 6l 0.250490 0.266340 0.691220 2.74 . .
20 Fe 6l 0.733660 0.984150 0.691220 2.74 . .
21 Fe 6l 0.015850 0.749510 0.691220 2.74 . .
22 Fe 6l 0.733660 0.749510 0.308780 2.74 . .
23 Fe 6l 0.015850 0.266340 0.308780 2.74 . .
24 Fe 6l 0.250490 0.984150 0.308780 2.74 . .
25 N 2h 0.333333 0.666667 0.377630 0.06 . .
26 N 2h 0.333333 0.666667 0.622370 0.06 . .
27 N 2i 0.666667 0.333333 0.257770 0.02 . .
28 N 2i 0.666667 0.333333 0.742230 0.02 . .
29 N 2h 0.333333 0.666667 0.127890 0.14 . .
30 N 2h 0.333333 0.666667 0.872110 0.14 . .
31 N 1f 0.666667 0.333333 0.500000 0.05 . .
32 N 1a 0.000000 0.000000 0.000000 -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 6l 2 Fe 6l 2.48 .
1 Fe 6l 3 Fe 6l 2.48 .
1 Fe 6l 4 Fe 6l 2.59 .
1 Fe 6l 5 Fe 6l 3.34 .
1 Fe 6l 6 Fe 6l 2.57 .
1 Fe 6l 7 Fe 6l 4.29 .
1 Fe 6l 8 Fe 6l 5.08 .
1 Fe 6l 9 Fe 6l 5.25 .
1 Fe 6l 10 Fe 6l 2.59 .
1 Fe 6l 11 Fe 6l 2.97 .
1 Fe 6l 12 Fe 6l 2.90 .
1 Fe 6l 13 Fe 6l 8.62 .
1 Fe 6l 14 Fe 6l 9.05 .
1 Fe 6l 15 Fe 6l 9.13 .
1 Fe 6l 16 Fe 6l 6.63 .
1 Fe 6l 17 Fe 6l 6.76 .
1 Fe 6l 18 Fe 6l 6.76 .
1 Fe 6l 19 Fe 6l 6.68 .
1 Fe 6l 20 Fe 6l 6.60 .
1 Fe 6l 21 Fe 6l 6.71 .
1 Fe 6l 22 Fe 6l 5.09 .
1 Fe 6l 23 Fe 6l 4.31 .
1 Fe 6l 24 Fe 6l 5.23 .
1 Fe 6l 25 N 2h 5.79 .
1 Fe 6l 26 N 2h 7.84 .
1 Fe 6l 27 N 2i 3.66 .
1 Fe 6l 28 N 2i 5.69 .
1 Fe 6l 29 N 2h 2.31 .
1 Fe 6l 30 N 2h 3.84 .
1 Fe 6l 31 N 1f 7.68 .
1 Fe 6l 32 N 1a 2.30 .
2 Fe 6l 3 Fe 6l 2.48 .
2 Fe 6l 4 Fe 6l 3.34 .
2 Fe 6l 5 Fe 6l 2.57 .
2 Fe 6l 6 Fe 6l 2.59 .
2 Fe 6l 7 Fe 6l 5.25 .
2 Fe 6l 8 Fe 6l 4.29 .
2 Fe 6l 9 Fe 6l 5.08 .
2 Fe 6l 10 Fe 6l 2.97 .
2 Fe 6l 11 Fe 6l 2.90 .
2 Fe 6l 12 Fe 6l 2.59 .
2 Fe 6l 13 Fe 6l 9.13 .
2 Fe 6l 14 Fe 6l 8.62 .
2 Fe 6l 15 Fe 6l 9.05 .
2 Fe 6l 16 Fe 6l 6.76 .
2 Fe 6l 17 Fe 6l 6.76 .
2 Fe 6l 18 Fe 6l 6.63 .
2 Fe 6l 19 Fe 6l 6.71 .
2 Fe 6l 20 Fe 6l 6.68 .
2 Fe 6l 21 Fe 6l 6.60 .
2 Fe 6l 22 Fe 6l 4.31 .
2 Fe 6l 23 Fe 6l 5.23 .
2 Fe 6l 24 Fe 6l 5.09 .
2 Fe 6l 25 N 2h 5.79 .
2 Fe 6l 26 N 2h 7.84 .
2 Fe 6l 27 N 2i 3.66 .
2 Fe 6l 28 N 2i 5.69 .
2 Fe 6l 29 N 2h 2.31 .
2 Fe 6l 30 N 2h 3.84 .
2 Fe 6l 31 N 1f 7.68 .
2 Fe 6l 32 N 1a 2.30 .
3 Fe 6l 4 Fe 6l 2.57 .
3 Fe 6l 5 Fe 6l 2.59 .
3 Fe 6l 6 Fe 6l 3.34 .
3 Fe 6l 7 Fe 6l 5.08 .
3 Fe 6l 8 Fe 6l 5.25 .
3 Fe 6l 9 Fe 6l 4.29 .
3 Fe 6l 10 Fe 6l 2.90 .
3 Fe 6l 11 Fe 6l 2.59 .
3 Fe 6l 12 Fe 6l 2.97 .
3 Fe 6l 13 Fe 6l 9.05 .
3 Fe 6l 14 Fe 6l 9.13 .
3 Fe 6l 15 Fe 6l 8.62 .
3 Fe 6l 16 Fe 6l 6.76 .
3 Fe 6l 17 Fe 6l 6.63 .
3 Fe 6l 18 Fe 6l 6.76 .
3 Fe 6l 19 Fe 6l 6.60 .
3 Fe 6l 20 Fe 6l 6.71 .
3 Fe 6l 21 Fe 6l 6.68 .
3 Fe 6l 22 Fe 6l 5.23 .
3 Fe 6l 23 Fe 6l 5.09 .
3 Fe 6l 24 Fe 6l 4.31 .
3 Fe 6l 25 N 2h 5.79 .
3 Fe 6l 26 N 2h 7.84 .
3 Fe 6l 27 N 2i 3.66 .
3 Fe 6l 28 N 2i 5.69 .
3 Fe 6l 29 N 2h 2.31 .
3 Fe 6l 30 N 2h 3.84 .
3 Fe 6l 31 N 1f 7.68 .
3 Fe 6l 32 N 1a 2.30 .
4 Fe 6l 5 Fe 6l 2.48 .
4 Fe 6l 6 Fe 6l 2.48 .
4 Fe 6l 7 Fe 6l 2.59 .
4 Fe 6l 8 Fe 6l 2.97 .
4 Fe 6l 9 Fe 6l 2.90 .
4 Fe 6l 10 Fe 6l 4.29 .
4 Fe 6l 11 Fe 6l 5.08 .
4 Fe 6l 12 Fe 6l 5.25 .
4 Fe 6l 13 Fe 6l 6.63 .
4 Fe 6l 14 Fe 6l 6.76 .
4 Fe 6l 15 Fe 6l 6.76 .
4 Fe 6l 16 Fe 6l 8.62 .
4 Fe 6l 17 Fe 6l 9.05 .
4 Fe 6l 18 Fe 6l 9.13 .
4 Fe 6l 19 Fe 6l 5.09 .
4 Fe 6l 20 Fe 6l 4.31 .
4 Fe 6l 21 Fe 6l 5.23 .
4 Fe 6l 22 Fe 6l 6.68 .
4 Fe 6l 23 Fe 6l 6.60 .
4 Fe 6l 24 Fe 6l 6.71 .
4 Fe 6l 25 N 2h 7.84 .
4 Fe 6l 26 N 2h 5.79 .
4 Fe 6l 27 N 2i 5.69 .
4 Fe 6l 28 N 2i 3.66 .
4 Fe 6l 29 N 2h 3.84 .
4 Fe 6l 30 N 2h 2.31 .
4 Fe 6l 31 N 1f 7.68 .
4 Fe 6l 32 N 1a 2.30 .
5 Fe 6l 6 Fe 6l 2.48 .
5 Fe 6l 7 Fe 6l 2.97 .
5 Fe 6l 8 Fe 6l 2.90 .
5 Fe 6l 9 Fe 6l 2.59 .
5 Fe 6l 10 Fe 6l 5.25 .
5 Fe 6l 11 Fe 6l 4.29 .
5 Fe 6l 12 Fe 6l 5.08 .
5 Fe 6l 13 Fe 6l 6.76 .
5 Fe 6l 14 Fe 6l 6.76 .
5 Fe 6l 15 Fe 6l 6.63 .
5 Fe 6l 16 Fe 6l 9.13 .
5 Fe 6l 17 Fe 6l 8.62 .
5 Fe 6l 18 Fe 6l 9.05 .
5 Fe 6l 19 Fe 6l 4.31 .
5 Fe 6l 20 Fe 6l 5.23 .
5 Fe 6l 21 Fe 6l 5.09 .
5 Fe 6l 22 Fe 6l 6.71 .
5 Fe 6l 23 Fe 6l 6.68 .
5 Fe 6l 24 Fe 6l 6.60 .
5 Fe 6l 25 N 2h 7.84 .
5 Fe 6l 26 N 2h 5.79 .
5 Fe 6l 27 N 2i 5.69 .
5 Fe 6l 28 N 2i 3.66 .
5 Fe 6l 29 N 2h 3.84 .
5 Fe 6l 30 N 2h 2.31 .
5 Fe 6l 31 N 1f 7.68 .
5 Fe 6l 32 N 1a 2.30 .
6 Fe 6l 7 Fe 6l 2.90 .
6 Fe 6l 8 Fe 6l 2.59 .
6 Fe 6l 9 Fe 6l 2.97 .
6 Fe 6l 10 Fe 6l 5.08 .
6 Fe 6l 11 Fe 6l 5.25 .
6 Fe 6l 12 Fe 6l 4.29 .
6 Fe 6l 13 Fe 6l 6.76 .
6 Fe 6l 14 Fe 6l 6.63 .
6 Fe 6l 15 Fe 6l 6.76 .
6 Fe 6l 16 Fe 6l 9.05 .
6 Fe 6l 17 Fe 6l 9.13 .
6 Fe 6l 18 Fe 6l 8.62 .
6 Fe 6l 19 Fe 6l 5.23 .
6 Fe 6l 20 Fe 6l 5.09 .
6 Fe 6l 21 Fe 6l 4.31 .
6 Fe 6l 22 Fe 6l 6.60 .
6 Fe 6l 23 Fe 6l 6.71 .
6 Fe 6l 24 Fe 6l 6.68 .
6 Fe 6l 25 N 2h 7.84 .
6 Fe 6l 26 N 2h 5.79 .
6 Fe 6l 27 N 2i 5.69 .
6 Fe 6l 28 N 2i 3.66 .
6 Fe 6l 29 N 2h 3.84 .
6 Fe 6l 30 N 2h 2.31 .
6 Fe 6l 31 N 1f 7.68 .
6 Fe 6l 32 N 1a 2.30 .
7 Fe 6l 8 Fe 6l 2.49 .
7 Fe 6l 9 Fe 6l 2.49 .
7 Fe 6l 10 Fe 6l 6.49 .
7 Fe 6l 11 Fe 6l 6.54 .
7 Fe 6l 12 Fe 6l 6.84 .
7 Fe 6l 13 Fe 6l 4.34 .
7 Fe 6l 14 Fe 6l 4.98 .
7 Fe 6l 15 Fe 6l 5.00 .
7 Fe 6l 16 Fe 6l 6.67 .
7 Fe 6l 17 Fe 6l 6.70 .
7 Fe 6l 18 Fe 6l 7.03 .
7 Fe 6l 19 Fe 6l 2.57 .
7 Fe 6l 20 Fe 6l 2.57 .
7 Fe 6l 21 Fe 6l 3.36 .
7 Fe 6l 22 Fe 6l 8.82 .
7 Fe 6l 23 Fe 6l 8.50 .
7 Fe 6l 24 Fe 6l 8.86 .
7 Fe 6l 25 N 2h 7.83 .
7 Fe 6l 26 N 2h 3.92 .
7 Fe 6l 27 N 2i 7.86 .
7 Fe 6l 28 N 2i 2.33 .
7 Fe 6l 29 N 2h 5.77 .
7 Fe 6l 30 N 2h 2.29 .
7 Fe 6l 31 N 1f 5.78 .
7 Fe 6l 32 N 1a 3.49 .
8 Fe 6l 9 Fe 6l 2.49 .
8 Fe 6l 10 Fe 6l 6.54 .
8 Fe 6l 11 Fe 6l 6.84 .
8 Fe 6l 12 Fe 6l 6.49 .
8 Fe 6l 13 Fe 6l 5.00 .
8 Fe 6l 14 Fe 6l 4.34 .
8 Fe 6l 15 Fe 6l 4.98 .
8 Fe 6l 16 Fe 6l 6.70 .
8 Fe 6l 17 Fe 6l 7.03 .
8 Fe 6l 18 Fe 6l 6.67 .
8 Fe 6l 19 Fe 6l 3.36 .
8 Fe 6l 20 Fe 6l 2.57 .
8 Fe 6l 21 Fe 6l 2.57 .
8 Fe 6l 22 Fe 6l 8.50 .
8 Fe 6l 23 Fe 6l 8.86 .
8 Fe 6l 24 Fe 6l 8.82 .
8 Fe 6l 25 N 2h 7.83 .
8 Fe 6l 26 N 2h 3.92 .
8 Fe 6l 27 N 2i 7.86 .
8 Fe 6l 28 N 2i 2.33 .
8 Fe 6l 29 N 2h 5.77 .
8 Fe 6l 30 N 2h 2.29 .
8 Fe 6l 31 N 1f 5.78 .
8 Fe 6l 32 N 1a 3.49 .
9 Fe 6l 10 Fe 6l 6.84 .
9 Fe 6l 11 Fe 6l 6.49 .
9 Fe 6l 12 Fe 6l 6.54 .
9 Fe 6l 13 Fe 6l 4.98 .
9 Fe 6l 14 Fe 6l 5.00 .
9 Fe 6l 15 Fe 6l 4.34 .
9 Fe 6l 16 Fe 6l 7.03 .
9 Fe 6l 17 Fe 6l 6.67 .
9 Fe 6l 18 Fe 6l 6.70 .
9 Fe 6l 19 Fe 6l 2.57 .
9 Fe 6l 20 Fe 6l 3.36 .
9 Fe 6l 21 Fe 6l 2.57 .
9 Fe 6l 22 Fe 6l 8.86 .
9 Fe 6l 23 Fe 6l 8.82 .
9 Fe 6l 24 Fe 6l 8.50 .
9 Fe 6l 25 N 2h 7.83 .
9 Fe 6l 26 N 2h 3.92 .
9 Fe 6l 27 N 2i 7.86 .
9 Fe 6l 28 N 2i 2.33 .
9 Fe 6l 29 N 2h 5.77 .
9 Fe 6l 30 N 2h 2.29 .
9 Fe 6l 31 N 1f 5.78 .
9 Fe 6l 32 N 1a 3.49 .
10 Fe 6l 11 Fe 6l 2.49 .
10 Fe 6l 12 Fe 6l 2.49 .
10 Fe 6l 13 Fe 6l 6.67 .
10 Fe 6l 14 Fe 6l 6.70 .
10 Fe 6l 15 Fe 6l 7.03 .
10 Fe 6l 16 Fe 6l 4.34 .
10 Fe 6l 17 Fe 6l 4.98 .
10 Fe 6l 18 Fe 6l 5.00 .
10 Fe 6l 19 Fe 6l 8.82 .
10 Fe 6l 20 Fe 6l 8.50 .
10 Fe 6l 21 Fe 6l 8.86 .
10 Fe 6l 22 Fe 6l 2.57 .
10 Fe 6l 23 Fe 6l 2.57 .
10 Fe 6l 24 Fe 6l 3.36 .
10 Fe 6l 25 N 2h 3.92 .
10 Fe 6l 26 N 2h 7.83 .
10 Fe 6l 27 N 2i 2.33 .
10 Fe 6l 28 N 2i 7.86 .
10 Fe 6l 29 N 2h 2.29 .
10 Fe 6l 30 N 2h 5.77 .
10 Fe 6l 31 N 1f 5.78 .
10 Fe 6l 32 N 1a 3.49 .
11 Fe 6l 12 Fe 6l 2.49 .
11 Fe 6l 13 Fe 6l 6.70 .
11 Fe 6l 14 Fe 6l 7.03 .
11 Fe 6l 15 Fe 6l 6.67 .
11 Fe 6l 16 Fe 6l 5.00 .
11 Fe 6l 17 Fe 6l 4.34 .
11 Fe 6l 18 Fe 6l 4.98 .
11 Fe 6l 19 Fe 6l 8.50 .
11 Fe 6l 20 Fe 6l 8.86 .
11 Fe 6l 21 Fe 6l 8.82 .
11 Fe 6l 22 Fe 6l 3.36 .
11 Fe 6l 23 Fe 6l 2.57 .
11 Fe 6l 24 Fe 6l 2.57 .
11 Fe 6l 25 N 2h 3.92 .
11 Fe 6l 26 N 2h 7.83 .
11 Fe 6l 27 N 2i 2.33 .
11 Fe 6l 28 N 2i 7.86 .
11 Fe 6l 29 N 2h 2.29 .
11 Fe 6l 30 N 2h 5.77 .
11 Fe 6l 31 N 1f 5.78 .
11 Fe 6l 32 N 1a 3.49 .
12 Fe 6l 13 Fe 6l 7.03 .
12 Fe 6l 14 Fe 6l 6.67 .
12 Fe 6l 15 Fe 6l 6.70 .
12 Fe 6l 16 Fe 6l 4.98 .
12 Fe 6l 17 Fe 6l 5.00 .
12 Fe 6l 18 Fe 6l 4.34 .
12 Fe 6l 19 Fe 6l 8.86 .
12 Fe 6l 20 Fe 6l 8.82 .
12 Fe 6l 21 Fe 6l 8.50 .
12 Fe 6l 22 Fe 6l 2.57 .
12 Fe 6l 23 Fe 6l 3.36 .
12 Fe 6l 24 Fe 6l 2.57 .
12 Fe 6l 25 N 2h 3.92 .
12 Fe 6l 26 N 2h 7.83 .
12 Fe 6l 27 N 2i 2.33 .
12 Fe 6l 28 N 2i 7.86 .
12 Fe 6l 29 N 2h 2.29 .
12 Fe 6l 30 N 2h 5.77 .
12 Fe 6l 31 N 1f 5.78 .
12 Fe 6l 32 N 1a 3.49 .
13 Fe 6l 14 Fe 6l 2.42 .
13 Fe 6l 15 Fe 6l 2.42 .
13 Fe 6l 16 Fe 6l 2.58 .
13 Fe 6l 17 Fe 6l 2.62 .
13 Fe 6l 18 Fe 6l 3.42 .
13 Fe 6l 19 Fe 6l 2.58 .
13 Fe 6l 20 Fe 6l 2.63 .
13 Fe 6l 21 Fe 6l 3.42 .
13 Fe 6l 22 Fe 6l 4.99 .
13 Fe 6l 23 Fe 6l 4.39 .
13 Fe 6l 24 Fe 6l 5.04 .
13 Fe 6l 25 N 2h 3.81 .
13 Fe 6l 26 N 2h 2.30 .
13 Fe 6l 27 N 2i 5.64 .
13 Fe 6l 28 N 2i 3.68 .
13 Fe 6l 29 N 2h 7.78 .
13 Fe 6l 30 N 2h 5.70 .
13 Fe 6l 31 N 1f 2.30 .
13 Fe 6l 32 N 1a 7.65 .
14 Fe 6l 15 Fe 6l 2.42 .
14 Fe 6l 16 Fe 6l 2.62 .
14 Fe 6l 17 Fe 6l 3.42 .
14 Fe 6l 18 Fe 6l 2.58 .
14 Fe 6l 19 Fe 6l 3.42 .
14 Fe 6l 20 Fe 6l 2.58 .
14 Fe 6l 21 Fe 6l 2.63 .
14 Fe 6l 22 Fe 6l 4.39 .
14 Fe 6l 23 Fe 6l 5.04 .
14 Fe 6l 24 Fe 6l 4.99 .
14 Fe 6l 25 N 2h 3.81 .
14 Fe 6l 26 N 2h 2.30 .
14 Fe 6l 27 N 2i 5.64 .
14 Fe 6l 28 N 2i 3.68 .
14 Fe 6l 29 N 2h 7.78 .
14 Fe 6l 30 N 2h 5.70 .
14 Fe 6l 31 N 1f 2.30 .
14 Fe 6l 32 N 1a 7.65 .
15 Fe 6l 16 Fe 6l 3.42 .
15 Fe 6l 17 Fe 6l 2.58 .
15 Fe 6l 18 Fe 6l 2.62 .
15 Fe 6l 19 Fe 6l 2.63 .
15 Fe 6l 20 Fe 6l 3.42 .
15 Fe 6l 21 Fe 6l 2.58 .
15 Fe 6l 22 Fe 6l 5.04 .
15 Fe 6l 23 Fe 6l 4.99 .
15 Fe 6l 24 Fe 6l 4.39 .
15 Fe 6l 25 N 2h 3.81 .
15 Fe 6l 26 N 2h 2.30 .
15 Fe 6l 27 N 2i 5.64 .
15 Fe 6l 28 N 2i 3.68 .
15 Fe 6l 29 N 2h 7.78 .
15 Fe 6l 30 N 2h 5.70 .
15 Fe 6l 31 N 1f 2.30 .
15 Fe 6l 32 N 1a 7.65 .
16 Fe 6l 17 Fe 6l 2.42 .
16 Fe 6l 18 Fe 6l 2.42 .
16 Fe 6l 19 Fe 6l 4.99 .
16 Fe 6l 20 Fe 6l 4.39 .
16 Fe 6l 21 Fe 6l 5.04 .
16 Fe 6l 22 Fe 6l 2.58 .
16 Fe 6l 23 Fe 6l 2.63 .
16 Fe 6l 24 Fe 6l 3.42 .
16 Fe 6l 25 N 2h 2.30 .
16 Fe 6l 26 N 2h 3.81 .
16 Fe 6l 27 N 2i 3.68 .
16 Fe 6l 28 N 2i 5.64 .
16 Fe 6l 29 N 2h 5.70 .
16 Fe 6l 30 N 2h 7.78 .
16 Fe 6l 31 N 1f 2.30 .
16 Fe 6l 32 N 1a 7.65 .
17 Fe 6l 18 Fe 6l 2.42 .
17 Fe 6l 19 Fe 6l 4.39 .
17 Fe 6l 20 Fe 6l 5.04 .
17 Fe 6l 21 Fe 6l 4.99 .
17 Fe 6l 22 Fe 6l 3.42 .
17 Fe 6l 23 Fe 6l 2.58 .
17 Fe 6l 24 Fe 6l 2.63 .
17 Fe 6l 25 N 2h 2.30 .
17 Fe 6l 26 N 2h 3.81 .
17 Fe 6l 27 N 2i 3.68 .
17 Fe 6l 28 N 2i 5.64 .
17 Fe 6l 29 N 2h 5.70 .
17 Fe 6l 30 N 2h 7.78 .
17 Fe 6l 31 N 1f 2.30 .
17 Fe 6l 32 N 1a 7.65 .
18 Fe 6l 19 Fe 6l 5.04 .
18 Fe 6l 20 Fe 6l 4.99 .
18 Fe 6l 21 Fe 6l 4.39 .
18 Fe 6l 22 Fe 6l 2.63 .
18 Fe 6l 23 Fe 6l 3.42 .
18 Fe 6l 24 Fe 6l 2.58 .
18 Fe 6l 25 N 2h 2.30 .
18 Fe 6l 26 N 2h 3.81 .
18 Fe 6l 27 N 2i 3.68 .
18 Fe 6l 28 N 2i 5.64 .
18 Fe 6l 29 N 2h 5.70 .
18 Fe 6l 30 N 2h 7.78 .
18 Fe 6l 31 N 1f 2.30 .
18 Fe 6l 32 N 1a 7.65 .
19 Fe 6l 20 Fe 6l 2.43 .
19 Fe 6l 21 Fe 6l 2.43 .
19 Fe 6l 22 Fe 6l 7.09 .
19 Fe 6l 23 Fe 6l 6.71 .
19 Fe 6l 24 Fe 6l 6.76 .
19 Fe 6l 25 N 2h 5.75 .
19 Fe 6l 26 N 2h 2.31 .
19 Fe 6l 27 N 2i 7.76 .
19 Fe 6l 28 N 2i 2.27 .
19 Fe 6l 29 N 2h 7.78 .
19 Fe 6l 30 N 2h 3.69 .
19 Fe 6l 31 N 1f 3.91 .
19 Fe 6l 32 N 1a 5.50 .
20 Fe 6l 21 Fe 6l 2.43 .
20 Fe 6l 22 Fe 6l 6.71 .
20 Fe 6l 23 Fe 6l 6.76 .
20 Fe 6l 24 Fe 6l 7.09 .
20 Fe 6l 25 N 2h 5.75 .
20 Fe 6l 26 N 2h 2.31 .
20 Fe 6l 27 N 2i 7.76 .
20 Fe 6l 28 N 2i 2.27 .
20 Fe 6l 29 N 2h 7.78 .
20 Fe 6l 30 N 2h 3.69 .
20 Fe 6l 31 N 1f 3.91 .
20 Fe 6l 32 N 1a 5.50 .
21 Fe 6l 22 Fe 6l 6.76 .
21 Fe 6l 23 Fe 6l 7.09 .
21 Fe 6l 24 Fe 6l 6.71 .
21 Fe 6l 25 N 2h 5.75 .
21 Fe 6l 26 N 2h 2.31 .
21 Fe 6l 27 N 2i 7.76 .
21 Fe 6l 28 N 2i 2.27 .
21 Fe 6l 29 N 2h 7.78 .
21 Fe 6l 30 N 2h 3.69 .
21 Fe 6l 31 N 1f 3.91 .
21 Fe 6l 32 N 1a 5.50 .
22 Fe 6l 23 Fe 6l 2.43 .
22 Fe 6l 24 Fe 6l 2.43 .
22 Fe 6l 25 N 2h 2.31 .
22 Fe 6l 26 N 2h 5.75 .
22 Fe 6l 27 N 2i 2.27 .
22 Fe 6l 28 N 2i 7.76 .
22 Fe 6l 29 N 2h 3.69 .
22 Fe 6l 30 N 2h 7.78 .
22 Fe 6l 31 N 1f 3.91 .
22 Fe 6l 32 N 1a 5.50 .
23 Fe 6l 24 Fe 6l 2.43 .
23 Fe 6l 25 N 2h 2.31 .
23 Fe 6l 26 N 2h 5.75 .
23 Fe 6l 27 N 2i 2.27 .
23 Fe 6l 28 N 2i 7.76 .
23 Fe 6l 29 N 2h 3.69 .
23 Fe 6l 30 N 2h 7.78 .
23 Fe 6l 31 N 1f 3.91 .
23 Fe 6l 32 N 1a 5.50 .
24 Fe 6l 25 N 2h 2.31 .
24 Fe 6l 26 N 2h 5.75 .
24 Fe 6l 27 N 2i 2.27 .
24 Fe 6l 28 N 2i 7.76 .
24 Fe 6l 29 N 2h 3.69 .
24 Fe 6l 30 N 2h 7.78 .
24 Fe 6l 31 N 1f 3.91 .
24 Fe 6l 32 N 1a 5.50 .
25 N 2h 26 N 2h 4.22 .
25 N 2h 27 N 2i 3.75 .
25 N 2h 28 N 2i 7.02 .
25 N 2h 29 N 2h 4.30 .
25 N 2h 30 N 2h 8.52 .
25 N 2h 31 N 1f 3.77 .
25 N 2h 32 N 1a 7.22 .
26 N 2h 27 N 2i 7.02 .
26 N 2h 28 N 2i 3.75 .
26 N 2h 29 N 2h 8.52 .
26 N 2h 30 N 2h 4.30 .
26 N 2h 31 N 1f 3.77 .
26 N 2h 32 N 1a 7.22 .
27 N 2i 28 N 2i 8.35 .
27 N 2i 29 N 2h 3.85 .
27 N 2i 30 N 2h 7.34 .
27 N 2i 31 N 1f 4.17 .
27 N 2i 32 N 1a 5.43 .
28 N 2i 29 N 2h 7.34 .
28 N 2i 30 N 2h 3.85 .
28 N 2i 31 N 1f 4.17 .
28 N 2i 32 N 1a 5.43 .
29 N 2h 30 N 2h 4.41 .
29 N 2h 31 N 1f 7.13 .
29 N 2h 32 N 1a 3.83 .
30 N 2h 31 N 1f 7.13 .
30 N 2h 32 N 1a 3.83 .
31 N 1f 32 N 1a 9.16 .
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:

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) = (1, 1, 1) 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

You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: