Material:

Fe3N

ID:

MMD-827

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)

4.9630

b (Å)

4.9630

c (Å)

17.3330

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

369.737

Density (g/cm3)

6.523

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

672.5 meV/atom

Formation energy above hull

740.5 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

59.51 μB/cell

Averaged magnetic moment

1.86 μB/atom

Magnetic polarization, Js = μ0Ms

1.88 T (= 1496.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.03 MJ/m3 (= 0.07 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.00 MJ/m3 (= -0.00 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.03 MJ/m3 (= -0.07 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.17

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 6l 0.877210 0.218920 0.093450 2.62 . .
2 Fe 6l 0.781080 0.658290 0.093450 2.62 . .
3 Fe 6l 0.341710 0.122790 0.093450 2.62 . .
4 Fe 6l 0.781080 0.122790 0.906550 2.62 . .
5 Fe 6l 0.341710 0.218920 0.906550 2.62 . .
6 Fe 6l 0.877210 0.658290 0.906550 2.62 . .
7 Fe 6l 0.108810 0.337430 0.791020 2.35 . .
8 Fe 6l 0.662570 0.771380 0.791020 2.35 . .
9 Fe 6l 0.228620 0.891190 0.791020 2.35 . .
10 Fe 6l 0.662570 0.891190 0.208980 2.35 . .
11 Fe 6l 0.228620 0.337430 0.208980 2.35 . .
12 Fe 6l 0.108810 0.771380 0.208980 2.35 . .
13 Fe 6l 0.052750 0.329520 0.562800 2.53 . .
14 Fe 6l 0.670480 0.723230 0.562800 2.53 . .
15 Fe 6l 0.276770 0.947250 0.562800 2.53 . .
16 Fe 6l 0.670480 0.947250 0.437200 2.53 . .
17 Fe 6l 0.276770 0.329520 0.437200 2.53 . .
18 Fe 6l 0.052750 0.723230 0.437200 2.53 . .
19 Fe 6l 0.337590 0.232870 0.677800 2.08 . .
20 Fe 6l 0.767130 0.104720 0.677800 2.08 . .
21 Fe 6l 0.895280 0.662410 0.677800 2.08 . .
22 Fe 6l 0.767130 0.662410 0.322200 2.08 . .
23 Fe 6l 0.895280 0.232870 0.322200 2.08 . .
24 Fe 6l 0.337590 0.104720 0.322200 2.08 . .
25 N 2h 0.333333 0.666667 0.328320 -0.07 . .
26 N 2h 0.333333 0.666667 0.671680 -0.07 . .
27 N 2i 0.666667 0.333333 0.209210 0.05 . .
28 N 2i 0.666667 0.333333 0.790790 0.05 . .
29 N 2h 0.333333 0.666667 0.098640 -0.00 . .
30 N 2h 0.333333 0.666667 0.901360 -0.00 . .
31 N 1f 0.666667 0.333333 0.500000 -0.10 . .
32 N 1a 0.000000 0.000000 0.000000 -0.11 . .
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 2.45 .
1 Fe 6l 3 Fe 6l 2.45 .
1 Fe 6l 4 Fe 6l 3.27 .
1 Fe 6l 5 Fe 6l 3.98 .
1 Fe 6l 6 Fe 6l 3.91 .
1 Fe 6l 7 Fe 6l 5.34 .
1 Fe 6l 8 Fe 6l 5.58 .
1 Fe 6l 9 Fe 6l 5.94 .
1 Fe 6l 10 Fe 6l 2.46 .
1 Fe 6l 11 Fe 6l 2.52 .
1 Fe 6l 12 Fe 6l 3.11 .
1 Fe 6l 13 Fe 6l 8.17 .
1 Fe 6l 14 Fe 6l 8.41 .
1 Fe 6l 15 Fe 6l 8.54 .
1 Fe 6l 16 Fe 6l 6.08 .
1 Fe 6l 17 Fe 6l 6.22 .
1 Fe 6l 18 Fe 6l 6.35 .
1 Fe 6l 19 Fe 6l 7.55 .
1 Fe 6l 20 Fe 6l 7.23 .
1 Fe 6l 21 Fe 6l 7.52 .
1 Fe 6l 22 Fe 6l 4.70 .
1 Fe 6l 23 Fe 6l 3.97 .
1 Fe 6l 24 Fe 6l 4.66 .
1 Fe 6l 25 N 2h 4.65 .
1 Fe 6l 26 N 2h 7.65 .
1 Fe 6l 27 N 2i 2.46 .
1 Fe 6l 28 N 2i 5.43 .
1 Fe 6l 29 N 2h 2.25 .
1 Fe 6l 30 N 2h 4.01 .
1 Fe 6l 31 N 1f 7.19 .
1 Fe 6l 32 N 1a 2.20 .
2 Fe 6l 3 Fe 6l 2.45 .
2 Fe 6l 4 Fe 6l 3.98 .
2 Fe 6l 5 Fe 6l 3.91 .
2 Fe 6l 6 Fe 6l 3.27 .
2 Fe 6l 7 Fe 6l 5.94 .
2 Fe 6l 8 Fe 6l 5.34 .
2 Fe 6l 9 Fe 6l 5.58 .
2 Fe 6l 10 Fe 6l 2.52 .
2 Fe 6l 11 Fe 6l 3.11 .
2 Fe 6l 12 Fe 6l 2.46 .
2 Fe 6l 13 Fe 6l 8.54 .
2 Fe 6l 14 Fe 6l 8.17 .
2 Fe 6l 15 Fe 6l 8.41 .
2 Fe 6l 16 Fe 6l 6.22 .
2 Fe 6l 17 Fe 6l 6.35 .
2 Fe 6l 18 Fe 6l 6.08 .
2 Fe 6l 19 Fe 6l 7.52 .
2 Fe 6l 20 Fe 6l 7.55 .
2 Fe 6l 21 Fe 6l 7.23 .
2 Fe 6l 22 Fe 6l 3.97 .
2 Fe 6l 23 Fe 6l 4.66 .
2 Fe 6l 24 Fe 6l 4.70 .
2 Fe 6l 25 N 2h 4.65 .
2 Fe 6l 26 N 2h 7.65 .
2 Fe 6l 27 N 2i 2.46 .
2 Fe 6l 28 N 2i 5.43 .
2 Fe 6l 29 N 2h 2.25 .
2 Fe 6l 30 N 2h 4.01 .
2 Fe 6l 31 N 1f 7.19 .
2 Fe 6l 32 N 1a 2.20 .
3 Fe 6l 4 Fe 6l 3.91 .
3 Fe 6l 5 Fe 6l 3.27 .
3 Fe 6l 6 Fe 6l 3.98 .
3 Fe 6l 7 Fe 6l 5.58 .
3 Fe 6l 8 Fe 6l 5.94 .
3 Fe 6l 9 Fe 6l 5.34 .
3 Fe 6l 10 Fe 6l 3.11 .
3 Fe 6l 11 Fe 6l 2.46 .
3 Fe 6l 12 Fe 6l 2.52 .
3 Fe 6l 13 Fe 6l 8.41 .
3 Fe 6l 14 Fe 6l 8.54 .
3 Fe 6l 15 Fe 6l 8.17 .
3 Fe 6l 16 Fe 6l 6.35 .
3 Fe 6l 17 Fe 6l 6.08 .
3 Fe 6l 18 Fe 6l 6.22 .
3 Fe 6l 19 Fe 6l 7.23 .
3 Fe 6l 20 Fe 6l 7.52 .
3 Fe 6l 21 Fe 6l 7.55 .
3 Fe 6l 22 Fe 6l 4.66 .
3 Fe 6l 23 Fe 6l 4.70 .
3 Fe 6l 24 Fe 6l 3.97 .
3 Fe 6l 25 N 2h 4.65 .
3 Fe 6l 26 N 2h 7.65 .
3 Fe 6l 27 N 2i 2.46 .
3 Fe 6l 28 N 2i 5.43 .
3 Fe 6l 29 N 2h 2.25 .
3 Fe 6l 30 N 2h 4.01 .
3 Fe 6l 31 N 1f 7.19 .
3 Fe 6l 32 N 1a 2.20 .
4 Fe 6l 5 Fe 6l 2.45 .
4 Fe 6l 6 Fe 6l 2.45 .
4 Fe 6l 7 Fe 6l 2.46 .
4 Fe 6l 8 Fe 6l 2.52 .
4 Fe 6l 9 Fe 6l 3.11 .
4 Fe 6l 10 Fe 6l 5.34 .
4 Fe 6l 11 Fe 6l 5.58 .
4 Fe 6l 12 Fe 6l 5.94 .
4 Fe 6l 13 Fe 6l 6.08 .
4 Fe 6l 14 Fe 6l 6.22 .
4 Fe 6l 15 Fe 6l 6.35 .
4 Fe 6l 16 Fe 6l 8.17 .
4 Fe 6l 17 Fe 6l 8.41 .
4 Fe 6l 18 Fe 6l 8.54 .
4 Fe 6l 19 Fe 6l 4.70 .
4 Fe 6l 20 Fe 6l 3.97 .
4 Fe 6l 21 Fe 6l 4.66 .
4 Fe 6l 22 Fe 6l 7.55 .
4 Fe 6l 23 Fe 6l 7.23 .
4 Fe 6l 24 Fe 6l 7.52 .
4 Fe 6l 25 N 2h 7.65 .
4 Fe 6l 26 N 2h 4.65 .
4 Fe 6l 27 N 2i 5.43 .
4 Fe 6l 28 N 2i 2.46 .
4 Fe 6l 29 N 2h 4.01 .
4 Fe 6l 30 N 2h 2.25 .
4 Fe 6l 31 N 1f 7.19 .
4 Fe 6l 32 N 1a 2.20 .
5 Fe 6l 6 Fe 6l 2.45 .
5 Fe 6l 7 Fe 6l 2.52 .
5 Fe 6l 8 Fe 6l 3.11 .
5 Fe 6l 9 Fe 6l 2.46 .
5 Fe 6l 10 Fe 6l 5.94 .
5 Fe 6l 11 Fe 6l 5.34 .
5 Fe 6l 12 Fe 6l 5.58 .
5 Fe 6l 13 Fe 6l 6.22 .
5 Fe 6l 14 Fe 6l 6.35 .
5 Fe 6l 15 Fe 6l 6.08 .
5 Fe 6l 16 Fe 6l 8.54 .
5 Fe 6l 17 Fe 6l 8.17 .
5 Fe 6l 18 Fe 6l 8.41 .
5 Fe 6l 19 Fe 6l 3.97 .
5 Fe 6l 20 Fe 6l 4.66 .
5 Fe 6l 21 Fe 6l 4.70 .
5 Fe 6l 22 Fe 6l 7.52 .
5 Fe 6l 23 Fe 6l 7.55 .
5 Fe 6l 24 Fe 6l 7.23 .
5 Fe 6l 25 N 2h 7.65 .
5 Fe 6l 26 N 2h 4.65 .
5 Fe 6l 27 N 2i 5.43 .
5 Fe 6l 28 N 2i 2.46 .
5 Fe 6l 29 N 2h 4.01 .
5 Fe 6l 30 N 2h 2.25 .
5 Fe 6l 31 N 1f 7.19 .
5 Fe 6l 32 N 1a 2.20 .
6 Fe 6l 7 Fe 6l 3.11 .
6 Fe 6l 8 Fe 6l 2.46 .
6 Fe 6l 9 Fe 6l 2.52 .
6 Fe 6l 10 Fe 6l 5.58 .
6 Fe 6l 11 Fe 6l 5.94 .
6 Fe 6l 12 Fe 6l 5.34 .
6 Fe 6l 13 Fe 6l 6.35 .
6 Fe 6l 14 Fe 6l 6.08 .
6 Fe 6l 15 Fe 6l 6.22 .
6 Fe 6l 16 Fe 6l 8.41 .
6 Fe 6l 17 Fe 6l 8.54 .
6 Fe 6l 18 Fe 6l 8.17 .
6 Fe 6l 19 Fe 6l 4.66 .
6 Fe 6l 20 Fe 6l 4.70 .
6 Fe 6l 21 Fe 6l 3.97 .
6 Fe 6l 22 Fe 6l 7.23 .
6 Fe 6l 23 Fe 6l 7.52 .
6 Fe 6l 24 Fe 6l 7.55 .
6 Fe 6l 25 N 2h 7.65 .
6 Fe 6l 26 N 2h 4.65 .
6 Fe 6l 27 N 2i 5.43 .
6 Fe 6l 28 N 2i 2.46 .
6 Fe 6l 29 N 2h 4.01 .
6 Fe 6l 30 N 2h 2.25 .
6 Fe 6l 31 N 1f 7.19 .
6 Fe 6l 32 N 1a 2.20 .
7 Fe 6l 8 Fe 6l 2.50 .
7 Fe 6l 9 Fe 6l 2.50 .
7 Fe 6l 10 Fe 6l 7.58 .
7 Fe 6l 11 Fe 6l 7.27 .
7 Fe 6l 12 Fe 6l 7.56 .
7 Fe 6l 13 Fe 6l 3.96 .
7 Fe 6l 14 Fe 6l 4.66 .
7 Fe 6l 15 Fe 6l 4.66 .
7 Fe 6l 16 Fe 6l 6.47 .
7 Fe 6l 17 Fe 6l 6.19 .
7 Fe 6l 18 Fe 6l 6.47 .
7 Fe 6l 19 Fe 6l 2.45 .
7 Fe 6l 20 Fe 6l 2.47 .
7 Fe 6l 21 Fe 6l 3.05 .
7 Fe 6l 22 Fe 6l 8.60 .
7 Fe 6l 23 Fe 6l 8.18 .
7 Fe 6l 24 Fe 6l 8.36 .
7 Fe 6l 25 N 2h 8.15 .
7 Fe 6l 26 N 2h 2.52 .
7 Fe 6l 27 N 2i 7.57 .
7 Fe 6l 28 N 2i 2.18 .
7 Fe 6l 29 N 2h 5.52 .
7 Fe 6l 30 N 2h 2.40 .
7 Fe 6l 31 N 1f 5.50 .
7 Fe 6l 32 N 1a 3.91 .
8 Fe 6l 9 Fe 6l 2.50 .
8 Fe 6l 10 Fe 6l 7.27 .
8 Fe 6l 11 Fe 6l 7.56 .
8 Fe 6l 12 Fe 6l 7.58 .
8 Fe 6l 13 Fe 6l 4.66 .
8 Fe 6l 14 Fe 6l 3.96 .
8 Fe 6l 15 Fe 6l 4.66 .
8 Fe 6l 16 Fe 6l 6.19 .
8 Fe 6l 17 Fe 6l 6.47 .
8 Fe 6l 18 Fe 6l 6.47 .
8 Fe 6l 19 Fe 6l 3.05 .
8 Fe 6l 20 Fe 6l 2.45 .
8 Fe 6l 21 Fe 6l 2.47 .
8 Fe 6l 22 Fe 6l 8.18 .
8 Fe 6l 23 Fe 6l 8.36 .
8 Fe 6l 24 Fe 6l 8.60 .
8 Fe 6l 25 N 2h 8.15 .
8 Fe 6l 26 N 2h 2.52 .
8 Fe 6l 27 N 2i 7.57 .
8 Fe 6l 28 N 2i 2.18 .
8 Fe 6l 29 N 2h 5.52 .
8 Fe 6l 30 N 2h 2.40 .
8 Fe 6l 31 N 1f 5.50 .
8 Fe 6l 32 N 1a 3.91 .
9 Fe 6l 10 Fe 6l 7.56 .
9 Fe 6l 11 Fe 6l 7.58 .
9 Fe 6l 12 Fe 6l 7.27 .
9 Fe 6l 13 Fe 6l 4.66 .
9 Fe 6l 14 Fe 6l 4.66 .
9 Fe 6l 15 Fe 6l 3.96 .
9 Fe 6l 16 Fe 6l 6.47 .
9 Fe 6l 17 Fe 6l 6.47 .
9 Fe 6l 18 Fe 6l 6.19 .
9 Fe 6l 19 Fe 6l 2.47 .
9 Fe 6l 20 Fe 6l 3.05 .
9 Fe 6l 21 Fe 6l 2.45 .
9 Fe 6l 22 Fe 6l 8.36 .
9 Fe 6l 23 Fe 6l 8.60 .
9 Fe 6l 24 Fe 6l 8.18 .
9 Fe 6l 25 N 2h 8.15 .
9 Fe 6l 26 N 2h 2.52 .
9 Fe 6l 27 N 2i 7.57 .
9 Fe 6l 28 N 2i 2.18 .
9 Fe 6l 29 N 2h 5.52 .
9 Fe 6l 30 N 2h 2.40 .
9 Fe 6l 31 N 1f 5.50 .
9 Fe 6l 32 N 1a 3.91 .
10 Fe 6l 11 Fe 6l 2.50 .
10 Fe 6l 12 Fe 6l 2.50 .
10 Fe 6l 13 Fe 6l 6.47 .
10 Fe 6l 14 Fe 6l 6.19 .
10 Fe 6l 15 Fe 6l 6.47 .
10 Fe 6l 16 Fe 6l 3.96 .
10 Fe 6l 17 Fe 6l 4.66 .
10 Fe 6l 18 Fe 6l 4.66 .
10 Fe 6l 19 Fe 6l 8.60 .
10 Fe 6l 20 Fe 6l 8.18 .
10 Fe 6l 21 Fe 6l 8.36 .
10 Fe 6l 22 Fe 6l 2.45 .
10 Fe 6l 23 Fe 6l 2.47 .
10 Fe 6l 24 Fe 6l 3.05 .
10 Fe 6l 25 N 2h 2.52 .
10 Fe 6l 26 N 2h 8.15 .
10 Fe 6l 27 N 2i 2.18 .
10 Fe 6l 28 N 2i 7.57 .
10 Fe 6l 29 N 2h 2.40 .
10 Fe 6l 30 N 2h 5.52 .
10 Fe 6l 31 N 1f 5.50 .
10 Fe 6l 32 N 1a 3.91 .
11 Fe 6l 12 Fe 6l 2.50 .
11 Fe 6l 13 Fe 6l 6.19 .
11 Fe 6l 14 Fe 6l 6.47 .
11 Fe 6l 15 Fe 6l 6.47 .
11 Fe 6l 16 Fe 6l 4.66 .
11 Fe 6l 17 Fe 6l 3.96 .
11 Fe 6l 18 Fe 6l 4.66 .
11 Fe 6l 19 Fe 6l 8.18 .
11 Fe 6l 20 Fe 6l 8.36 .
11 Fe 6l 21 Fe 6l 8.60 .
11 Fe 6l 22 Fe 6l 3.05 .
11 Fe 6l 23 Fe 6l 2.45 .
11 Fe 6l 24 Fe 6l 2.47 .
11 Fe 6l 25 N 2h 2.52 .
11 Fe 6l 26 N 2h 8.15 .
11 Fe 6l 27 N 2i 2.18 .
11 Fe 6l 28 N 2i 7.57 .
11 Fe 6l 29 N 2h 2.40 .
11 Fe 6l 30 N 2h 5.52 .
11 Fe 6l 31 N 1f 5.50 .
11 Fe 6l 32 N 1a 3.91 .
12 Fe 6l 13 Fe 6l 6.47 .
12 Fe 6l 14 Fe 6l 6.47 .
12 Fe 6l 15 Fe 6l 6.19 .
12 Fe 6l 16 Fe 6l 4.66 .
12 Fe 6l 17 Fe 6l 4.66 .
12 Fe 6l 18 Fe 6l 3.96 .
12 Fe 6l 19 Fe 6l 8.36 .
12 Fe 6l 20 Fe 6l 8.60 .
12 Fe 6l 21 Fe 6l 8.18 .
12 Fe 6l 22 Fe 6l 2.47 .
12 Fe 6l 23 Fe 6l 3.05 .
12 Fe 6l 24 Fe 6l 2.45 .
12 Fe 6l 25 N 2h 2.52 .
12 Fe 6l 26 N 2h 8.15 .
12 Fe 6l 27 N 2i 2.18 .
12 Fe 6l 28 N 2i 7.57 .
12 Fe 6l 29 N 2h 2.40 .
12 Fe 6l 30 N 2h 5.52 .
12 Fe 6l 31 N 1f 5.50 .
12 Fe 6l 32 N 1a 3.91 .
13 Fe 6l 14 Fe 6l 2.64 .
13 Fe 6l 15 Fe 6l 2.64 .
13 Fe 6l 16 Fe 6l 2.89 .
13 Fe 6l 17 Fe 6l 2.44 .
13 Fe 6l 18 Fe 6l 2.93 .
13 Fe 6l 19 Fe 6l 2.62 .
13 Fe 6l 20 Fe 6l 2.38 .
13 Fe 6l 21 Fe 6l 2.93 .
13 Fe 6l 22 Fe 6l 4.95 .
13 Fe 6l 23 Fe 6l 4.23 .
13 Fe 6l 24 Fe 6l 4.71 .
13 Fe 6l 25 N 2h 4.35 .
13 Fe 6l 26 N 2h 2.44 .
13 Fe 6l 27 N 2i 6.42 .
13 Fe 6l 28 N 2i 4.40 .
13 Fe 6l 29 N 2h 8.19 .
13 Fe 6l 30 N 2h 6.07 .
13 Fe 6l 31 N 1f 2.21 .
13 Fe 6l 32 N 1a 7.73 .
14 Fe 6l 15 Fe 6l 2.64 .
14 Fe 6l 16 Fe 6l 2.44 .
14 Fe 6l 17 Fe 6l 2.93 .
14 Fe 6l 18 Fe 6l 2.89 .
14 Fe 6l 19 Fe 6l 2.93 .
14 Fe 6l 20 Fe 6l 2.62 .
14 Fe 6l 21 Fe 6l 2.38 .
14 Fe 6l 22 Fe 6l 4.23 .
14 Fe 6l 23 Fe 6l 4.71 .
14 Fe 6l 24 Fe 6l 4.95 .
14 Fe 6l 25 N 2h 4.35 .
14 Fe 6l 26 N 2h 2.44 .
14 Fe 6l 27 N 2i 6.42 .
14 Fe 6l 28 N 2i 4.40 .
14 Fe 6l 29 N 2h 8.19 .
14 Fe 6l 30 N 2h 6.07 .
14 Fe 6l 31 N 1f 2.21 .
14 Fe 6l 32 N 1a 7.73 .
15 Fe 6l 16 Fe 6l 2.93 .
15 Fe 6l 17 Fe 6l 2.89 .
15 Fe 6l 18 Fe 6l 2.44 .
15 Fe 6l 19 Fe 6l 2.38 .
15 Fe 6l 20 Fe 6l 2.93 .
15 Fe 6l 21 Fe 6l 2.62 .
15 Fe 6l 22 Fe 6l 4.71 .
15 Fe 6l 23 Fe 6l 4.95 .
15 Fe 6l 24 Fe 6l 4.23 .
15 Fe 6l 25 N 2h 4.35 .
15 Fe 6l 26 N 2h 2.44 .
15 Fe 6l 27 N 2i 6.42 .
15 Fe 6l 28 N 2i 4.40 .
15 Fe 6l 29 N 2h 8.19 .
15 Fe 6l 30 N 2h 6.07 .
15 Fe 6l 31 N 1f 2.21 .
15 Fe 6l 32 N 1a 7.73 .
16 Fe 6l 17 Fe 6l 2.64 .
16 Fe 6l 18 Fe 6l 2.64 .
16 Fe 6l 19 Fe 6l 4.95 .
16 Fe 6l 20 Fe 6l 4.23 .
16 Fe 6l 21 Fe 6l 4.71 .
16 Fe 6l 22 Fe 6l 2.62 .
16 Fe 6l 23 Fe 6l 2.38 .
16 Fe 6l 24 Fe 6l 2.93 .
16 Fe 6l 25 N 2h 2.44 .
16 Fe 6l 26 N 2h 4.35 .
16 Fe 6l 27 N 2i 4.40 .
16 Fe 6l 28 N 2i 6.42 .
16 Fe 6l 29 N 2h 6.07 .
16 Fe 6l 30 N 2h 8.19 .
16 Fe 6l 31 N 1f 2.21 .
16 Fe 6l 32 N 1a 7.73 .
17 Fe 6l 18 Fe 6l 2.64 .
17 Fe 6l 19 Fe 6l 4.23 .
17 Fe 6l 20 Fe 6l 4.71 .
17 Fe 6l 21 Fe 6l 4.95 .
17 Fe 6l 22 Fe 6l 2.93 .
17 Fe 6l 23 Fe 6l 2.62 .
17 Fe 6l 24 Fe 6l 2.38 .
17 Fe 6l 25 N 2h 2.44 .
17 Fe 6l 26 N 2h 4.35 .
17 Fe 6l 27 N 2i 4.40 .
17 Fe 6l 28 N 2i 6.42 .
17 Fe 6l 29 N 2h 6.07 .
17 Fe 6l 30 N 2h 8.19 .
17 Fe 6l 31 N 1f 2.21 .
17 Fe 6l 32 N 1a 7.73 .
18 Fe 6l 19 Fe 6l 4.71 .
18 Fe 6l 20 Fe 6l 4.95 .
18 Fe 6l 21 Fe 6l 4.23 .
18 Fe 6l 22 Fe 6l 2.38 .
18 Fe 6l 23 Fe 6l 2.93 .
18 Fe 6l 24 Fe 6l 2.62 .
18 Fe 6l 25 N 2h 2.44 .
18 Fe 6l 26 N 2h 4.35 .
18 Fe 6l 27 N 2i 4.40 .
18 Fe 6l 28 N 2i 6.42 .
18 Fe 6l 29 N 2h 6.07 .
18 Fe 6l 30 N 2h 8.19 .
18 Fe 6l 31 N 1f 2.21 .
18 Fe 6l 32 N 1a 7.73 .
19 Fe 6l 20 Fe 6l 2.51 .
19 Fe 6l 21 Fe 6l 2.51 .
19 Fe 6l 22 Fe 6l 6.52 .
19 Fe 6l 23 Fe 6l 6.54 .
19 Fe 6l 24 Fe 6l 6.20 .
19 Fe 6l 25 N 2h 6.43 .
19 Fe 6l 26 N 2h 2.17 .
19 Fe 6l 27 N 2i 8.25 .
19 Fe 6l 28 N 2i 2.44 .
19 Fe 6l 29 N 2h 7.61 .
19 Fe 6l 30 N 2h 4.44 .
19 Fe 6l 31 N 1f 3.41 .
19 Fe 6l 32 N 1a 5.78 .
20 Fe 6l 21 Fe 6l 2.51 .
20 Fe 6l 22 Fe 6l 6.54 .
20 Fe 6l 23 Fe 6l 6.20 .
20 Fe 6l 24 Fe 6l 6.52 .
20 Fe 6l 25 N 2h 6.43 .
20 Fe 6l 26 N 2h 2.17 .
20 Fe 6l 27 N 2i 8.25 .
20 Fe 6l 28 N 2i 2.44 .
20 Fe 6l 29 N 2h 7.61 .
20 Fe 6l 30 N 2h 4.44 .
20 Fe 6l 31 N 1f 3.41 .
20 Fe 6l 32 N 1a 5.78 .
21 Fe 6l 22 Fe 6l 6.20 .
21 Fe 6l 23 Fe 6l 6.52 .
21 Fe 6l 24 Fe 6l 6.54 .
21 Fe 6l 25 N 2h 6.43 .
21 Fe 6l 26 N 2h 2.17 .
21 Fe 6l 27 N 2i 8.25 .
21 Fe 6l 28 N 2i 2.44 .
21 Fe 6l 29 N 2h 7.61 .
21 Fe 6l 30 N 2h 4.44 .
21 Fe 6l 31 N 1f 3.41 .
21 Fe 6l 32 N 1a 5.78 .
22 Fe 6l 23 Fe 6l 2.51 .
22 Fe 6l 24 Fe 6l 2.51 .
22 Fe 6l 25 N 2h 2.17 .
22 Fe 6l 26 N 2h 6.43 .
22 Fe 6l 27 N 2i 2.44 .
22 Fe 6l 28 N 2i 8.25 .
22 Fe 6l 29 N 2h 4.44 .
22 Fe 6l 30 N 2h 7.61 .
22 Fe 6l 31 N 1f 3.41 .
22 Fe 6l 32 N 1a 5.78 .
23 Fe 6l 24 Fe 6l 2.51 .
23 Fe 6l 25 N 2h 2.17 .
23 Fe 6l 26 N 2h 6.43 .
23 Fe 6l 27 N 2i 2.44 .
23 Fe 6l 28 N 2i 8.25 .
23 Fe 6l 29 N 2h 4.44 .
23 Fe 6l 30 N 2h 7.61 .
23 Fe 6l 31 N 1f 3.41 .
23 Fe 6l 32 N 1a 5.78 .
24 Fe 6l 25 N 2h 2.17 .
24 Fe 6l 26 N 2h 6.43 .
24 Fe 6l 27 N 2i 2.44 .
24 Fe 6l 28 N 2i 8.25 .
24 Fe 6l 29 N 2h 4.44 .
24 Fe 6l 30 N 2h 7.61 .
24 Fe 6l 31 N 1f 3.41 .
24 Fe 6l 32 N 1a 5.78 .
25 N 2h 26 N 2h 5.95 .
25 N 2h 27 N 2i 3.53 .
25 N 2h 28 N 2i 8.51 .
25 N 2h 29 N 2h 3.98 .
25 N 2h 30 N 2h 7.40 .
25 N 2h 31 N 1f 4.13 .
25 N 2h 32 N 1a 6.37 .
26 N 2h 27 N 2i 8.51 .
26 N 2h 28 N 2i 3.53 .
26 N 2h 29 N 2h 7.40 .
26 N 2h 30 N 2h 3.98 .
26 N 2h 31 N 1f 4.13 .
26 N 2h 32 N 1a 6.37 .
27 N 2i 28 N 2i 7.25 .
27 N 2i 29 N 2h 3.45 .
27 N 2i 30 N 2h 6.06 .
27 N 2i 31 N 1f 5.04 .
27 N 2i 32 N 1a 4.62 .
28 N 2i 29 N 2h 6.06 .
28 N 2i 30 N 2h 3.45 .
28 N 2i 31 N 1f 5.04 .
28 N 2i 32 N 1a 4.62 .
29 N 2h 30 N 2h 3.42 .
29 N 2h 31 N 1f 7.52 .
29 N 2h 32 N 1a 3.34 .
30 N 2h 31 N 1f 7.52 .
30 N 2h 32 N 1a 3.34 .
31 N 1f 32 N 1a 9.13 .
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:

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: