Material:

Fe3S

ID:

MMD-766

Explore database:

Compounds with the same formula: Fe3S (16 entries found)
Compounds with the same elements: Fe-S (45 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

Fe3S

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)

23.1219

b (Å)

3.9660

c (Å)

5.0340

α (deg.)

90.000

β (deg.)

100.437

γ (deg.)

90.000

Volume (Å3)

453.987

Density (g/cm3)

5.841

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-143.7 meV/atom

Formation energy above hull

110.7 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe3S

16 entries found

Compounds with the same elements: Fe-S

45 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

54.16 μB/cell

Averaged magnetic moment

1.69 μB/atom

Magnetic polarization, Js = μ0Ms

1.39 T (= 1106.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.00 MJ/m3 (= 0.00 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.17 MJ/m3 (= -0.24 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.17 MJ/m3 (= -0.24 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.00

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2a 0.000000 0.000000 0.000000 2.51 . .
2 Fe 2a 0.500000 0.500000 0.000000 2.51 . .
3 Fe 4i 0.548880 0.000000 0.210300 1.97 . .
4 Fe 4i 0.451120 0.000000 0.789700 1.97 . .
5 Fe 4i 0.048880 0.500000 0.210300 1.97 . .
6 Fe 4i 0.951120 0.500000 0.789700 1.97 . .
7 Fe 4i 0.108870 0.000000 0.933770 2.02 . .
8 Fe 4i 0.891130 0.000000 0.066230 2.02 . .
9 Fe 4i 0.608870 0.500000 0.933770 2.02 . .
10 Fe 4i 0.391130 0.500000 0.066230 2.02 . .
11 Fe 4i 0.897840 0.000000 0.580090 2.42 . .
12 Fe 4i 0.102160 0.000000 0.419910 2.42 . .
13 Fe 4i 0.397840 0.500000 0.580090 2.42 . .
14 Fe 4i 0.602160 0.500000 0.419910 2.42 . .
15 Fe 4i 0.551460 0.000000 0.710120 2.50 . .
16 Fe 4i 0.448540 0.000000 0.289880 2.50 . .
17 Fe 4i 0.051460 0.500000 0.710120 2.50 . .
18 Fe 4i 0.948540 0.500000 0.289880 2.50 . .
19 Fe 2c -0.000000 0.000000 0.500000 2.47 . .
20 Fe 2c 0.500000 0.500000 0.500000 2.47 . .
21 Fe 4i 0.348160 0.000000 0.374910 1.84 . .
22 Fe 4i 0.651840 0.000000 0.625090 1.84 . .
23 Fe 4i 0.848160 0.500000 0.374910 1.84 . .
24 Fe 4i 0.151840 0.500000 0.625090 1.84 . .
25 S 4i 0.357610 0.000000 0.826080 -0.00 . .
26 S 4i 0.642390 0.000000 0.173920 -0.00 . .
27 S 4i 0.857610 0.500000 0.826080 -0.00 . .
28 S 4i 0.142390 0.500000 0.173920 -0.00 . .
29 S 4i 0.807810 0.000000 0.263840 0.02 . .
30 S 4i 0.192190 0.000000 0.736160 0.02 . .
31 S 4i 0.307810 0.500000 0.263840 0.02 . .
32 S 4i 0.692190 0.500000 0.736160 0.02 . .
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 2a 2 Fe 2a 11.73 .
1 Fe 2a 3 Fe 4i 10.47 .
1 Fe 2a 4 Fe 4i 10.47 .
1 Fe 2a 5 Fe 4i 2.43 .
1 Fe 2a 6 Fe 4i 2.43 .
1 Fe 2a 7 Fe 4i 2.60 .
1 Fe 2a 8 Fe 4i 2.60 .
1 Fe 2a 9 Fe 4i 9.21 .
1 Fe 2a 10 Fe 4i 9.21 .
1 Fe 2a 11 Fe 4i 2.87 .
1 Fe 2a 12 Fe 4i 2.87 .
1 Fe 2a 13 Fe 4i 9.35 .
1 Fe 2a 14 Fe 4i 9.35 .
1 Fe 2a 15 Fe 4i 10.21 .
1 Fe 2a 16 Fe 4i 10.21 .
1 Fe 2a 17 Fe 4i 2.85 .
1 Fe 2a 18 Fe 4i 2.85 .
1 Fe 2a 19 Fe 2c 2.52 .
1 Fe 2a 20 Fe 2c 11.55 .
1 Fe 2a 21 Fe 4i 7.93 .
1 Fe 2a 22 Fe 4i 7.93 .
1 Fe 2a 23 Fe 4i 4.71 .
1 Fe 2a 24 Fe 4i 4.71 .
1 Fe 2a 25 S 4i 8.47 .
1 Fe 2a 26 S 4i 8.47 .
1 Fe 2a 27 S 4i 3.81 .
1 Fe 2a 28 S 4i 3.81 .
1 Fe 2a 29 S 4i 4.86 .
1 Fe 2a 30 S 4i 4.86 .
1 Fe 2a 31 S 4i 7.27 .
1 Fe 2a 32 S 4i 7.27 .
2 Fe 2a 3 Fe 4i 2.43 .
2 Fe 2a 4 Fe 4i 2.43 .
2 Fe 2a 5 Fe 4i 10.47 .
2 Fe 2a 6 Fe 4i 10.47 .
2 Fe 2a 7 Fe 4i 9.21 .
2 Fe 2a 8 Fe 4i 9.21 .
2 Fe 2a 9 Fe 4i 2.60 .
2 Fe 2a 10 Fe 4i 2.60 .
2 Fe 2a 11 Fe 4i 9.35 .
2 Fe 2a 12 Fe 4i 9.35 .
2 Fe 2a 13 Fe 4i 2.87 .
2 Fe 2a 14 Fe 4i 2.87 .
2 Fe 2a 15 Fe 4i 2.85 .
2 Fe 2a 16 Fe 4i 2.85 .
2 Fe 2a 17 Fe 4i 10.21 .
2 Fe 2a 18 Fe 4i 10.21 .
2 Fe 2a 19 Fe 2c 11.55 .
2 Fe 2a 20 Fe 2c 2.52 .
2 Fe 2a 21 Fe 4i 4.71 .
2 Fe 2a 22 Fe 4i 4.71 .
2 Fe 2a 23 Fe 4i 7.93 .
2 Fe 2a 24 Fe 4i 7.93 .
2 Fe 2a 25 S 4i 3.81 .
2 Fe 2a 26 S 4i 3.81 .
2 Fe 2a 27 S 4i 8.47 .
2 Fe 2a 28 S 4i 8.47 .
2 Fe 2a 29 S 4i 7.27 .
2 Fe 2a 30 S 4i 7.27 .
2 Fe 2a 31 S 4i 4.86 .
2 Fe 2a 32 S 4i 4.86 .
3 Fe 4i 4 Fe 4i 2.80 .
3 Fe 4i 5 Fe 4i 11.73 .
3 Fe 4i 6 Fe 4i 9.44 .
3 Fe 4i 7 Fe 4i 10.02 .
3 Fe 4i 8 Fe 4i 8.08 .
3 Fe 4i 9 Fe 4i 2.91 .
3 Fe 4i 10 Fe 4i 4.10 .
3 Fe 4i 11 Fe 4i 7.95 .
3 Fe 4i 12 Fe 4i 10.37 .
3 Fe 4i 13 Fe 4i 4.69 .
3 Fe 4i 14 Fe 4i 2.47 .
3 Fe 4i 15 Fe 4i 2.51 .
3 Fe 4i 16 Fe 4i 2.42 .
3 Fe 4i 17 Fe 4i 11.49 .
3 Fe 4i 18 Fe 4i 9.39 .
3 Fe 4i 19 Fe 2c 10.27 .
3 Fe 4i 20 Fe 2c 2.82 .
3 Fe 4i 21 Fe 4i 4.86 .
3 Fe 4i 22 Fe 4i 2.87 .
3 Fe 4i 23 Fe 4i 7.10 .
3 Fe 4i 24 Fe 4i 9.33 .
3 Fe 4i 25 S 4i 4.49 .
3 Fe 4i 26 S 4i 2.20 .
3 Fe 4i 27 S 4i 7.52 .
3 Fe 4i 28 S 4i 9.57 .
3 Fe 4i 29 S 4i 5.94 .
3 Fe 4i 30 S 4i 8.16 .
3 Fe 4i 31 S 4i 5.97 .
3 Fe 4i 32 S 4i 4.33 .
4 Fe 4i 5 Fe 4i 9.44 .
4 Fe 4i 6 Fe 4i 11.73 .
4 Fe 4i 7 Fe 4i 8.08 .
4 Fe 4i 8 Fe 4i 10.02 .
4 Fe 4i 9 Fe 4i 4.10 .
4 Fe 4i 10 Fe 4i 2.91 .
4 Fe 4i 11 Fe 4i 10.37 .
4 Fe 4i 12 Fe 4i 7.95 .
4 Fe 4i 13 Fe 4i 2.47 .
4 Fe 4i 14 Fe 4i 4.69 .
4 Fe 4i 15 Fe 4i 2.42 .
4 Fe 4i 16 Fe 4i 2.51 .
4 Fe 4i 17 Fe 4i 9.39 .
4 Fe 4i 18 Fe 4i 11.49 .
4 Fe 4i 19 Fe 2c 10.27 .
4 Fe 4i 20 Fe 2c 2.82 .
4 Fe 4i 21 Fe 4i 2.87 .
4 Fe 4i 22 Fe 4i 4.86 .
4 Fe 4i 23 Fe 4i 9.33 .
4 Fe 4i 24 Fe 4i 7.10 .
4 Fe 4i 25 S 4i 2.20 .
4 Fe 4i 26 S 4i 4.49 .
4 Fe 4i 27 S 4i 9.57 .
4 Fe 4i 28 S 4i 7.52 .
4 Fe 4i 29 S 4i 8.16 .
4 Fe 4i 30 S 4i 5.94 .
4 Fe 4i 31 S 4i 4.33 .
4 Fe 4i 32 S 4i 5.97 .
5 Fe 4i 6 Fe 4i 2.80 .
5 Fe 4i 7 Fe 4i 2.91 .
5 Fe 4i 8 Fe 4i 4.10 .
5 Fe 4i 9 Fe 4i 10.02 .
5 Fe 4i 10 Fe 4i 8.08 .
5 Fe 4i 11 Fe 4i 4.69 .
5 Fe 4i 12 Fe 4i 2.47 .
5 Fe 4i 13 Fe 4i 7.95 .
5 Fe 4i 14 Fe 4i 10.37 .
5 Fe 4i 15 Fe 4i 11.49 .
5 Fe 4i 16 Fe 4i 9.39 .
5 Fe 4i 17 Fe 4i 2.51 .
5 Fe 4i 18 Fe 4i 2.42 .
5 Fe 4i 19 Fe 2c 2.82 .
5 Fe 4i 20 Fe 2c 10.27 .
5 Fe 4i 21 Fe 4i 7.10 .
5 Fe 4i 22 Fe 4i 9.33 .
5 Fe 4i 23 Fe 4i 4.86 .
5 Fe 4i 24 Fe 4i 2.87 .
5 Fe 4i 25 S 4i 7.52 .
5 Fe 4i 26 S 4i 9.57 .
5 Fe 4i 27 S 4i 4.49 .
5 Fe 4i 28 S 4i 2.20 .
5 Fe 4i 29 S 4i 5.97 .
5 Fe 4i 30 S 4i 4.33 .
5 Fe 4i 31 S 4i 5.94 .
5 Fe 4i 32 S 4i 8.16 .
6 Fe 4i 7 Fe 4i 4.10 .
6 Fe 4i 8 Fe 4i 2.91 .
6 Fe 4i 9 Fe 4i 8.08 .
6 Fe 4i 10 Fe 4i 10.02 .
6 Fe 4i 11 Fe 4i 2.47 .
6 Fe 4i 12 Fe 4i 4.69 .
6 Fe 4i 13 Fe 4i 10.37 .
6 Fe 4i 14 Fe 4i 7.95 .
6 Fe 4i 15 Fe 4i 9.39 .
6 Fe 4i 16 Fe 4i 11.49 .
6 Fe 4i 17 Fe 4i 2.42 .
6 Fe 4i 18 Fe 4i 2.51 .
6 Fe 4i 19 Fe 2c 2.82 .
6 Fe 4i 20 Fe 2c 10.27 .
6 Fe 4i 21 Fe 4i 9.33 .
6 Fe 4i 22 Fe 4i 7.10 .
6 Fe 4i 23 Fe 4i 2.87 .
6 Fe 4i 24 Fe 4i 4.86 .
6 Fe 4i 25 S 4i 9.57 .
6 Fe 4i 26 S 4i 7.52 .
6 Fe 4i 27 S 4i 2.20 .
6 Fe 4i 28 S 4i 4.49 .
6 Fe 4i 29 S 4i 4.33 .
6 Fe 4i 30 S 4i 5.97 .
6 Fe 4i 31 S 4i 8.16 .
6 Fe 4i 32 S 4i 5.94 .
7 Fe 4i 8 Fe 4i 5.20 .
7 Fe 4i 9 Fe 4i 11.73 .
7 Fe 4i 10 Fe 4i 6.74 .
7 Fe 4i 11 Fe 4i 4.88 .
7 Fe 4i 12 Fe 4i 2.48 .
7 Fe 4i 13 Fe 4i 7.16 .
7 Fe 4i 14 Fe 4i 11.40 .
7 Fe 4i 15 Fe 4i 10.27 .
7 Fe 4i 16 Fe 4i 7.73 .
7 Fe 4i 17 Fe 4i 2.53 .
7 Fe 4i 18 Fe 4i 4.83 .
7 Fe 4i 19 Fe 2c 3.02 .
7 Fe 4i 20 Fe 2c 9.19 .
7 Fe 4i 21 Fe 4i 5.58 .
7 Fe 4i 22 Fe 4i 10.40 .
7 Fe 4i 23 Fe 4i 6.48 .
7 Fe 4i 24 Fe 4i 2.81 .
7 Fe 4i 25 S 4i 5.87 .
7 Fe 4i 26 S 4i 10.77 .
7 Fe 4i 27 S 4i 6.07 .
7 Fe 4i 28 S 4i 2.38 .
7 Fe 4i 29 S 4i 7.16 .
7 Fe 4i 30 S 4i 2.32 .
7 Fe 4i 31 S 4i 5.01 .
7 Fe 4i 32 S 4i 9.71 .
8 Fe 4i 9 Fe 4i 6.74 .
8 Fe 4i 10 Fe 4i 11.73 .
8 Fe 4i 11 Fe 4i 2.48 .
8 Fe 4i 12 Fe 4i 4.88 .
8 Fe 4i 13 Fe 4i 11.40 .
8 Fe 4i 14 Fe 4i 7.16 .
8 Fe 4i 15 Fe 4i 7.73 .
8 Fe 4i 16 Fe 4i 10.27 .
8 Fe 4i 17 Fe 4i 4.83 .
8 Fe 4i 18 Fe 4i 2.53 .
8 Fe 4i 19 Fe 2c 3.02 .
8 Fe 4i 20 Fe 2c 9.19 .
8 Fe 4i 21 Fe 4i 10.40 .
8 Fe 4i 22 Fe 4i 5.58 .
8 Fe 4i 23 Fe 4i 2.81 .
8 Fe 4i 24 Fe 4i 6.48 .
8 Fe 4i 25 S 4i 10.77 .
8 Fe 4i 26 S 4i 5.87 .
8 Fe 4i 27 S 4i 2.38 .
8 Fe 4i 28 S 4i 6.07 .
8 Fe 4i 29 S 4i 2.32 .
8 Fe 4i 30 S 4i 7.16 .
8 Fe 4i 31 S 4i 9.71 .
8 Fe 4i 32 S 4i 5.01 .
9 Fe 4i 10 Fe 4i 5.20 .
9 Fe 4i 11 Fe 4i 7.16 .
9 Fe 4i 12 Fe 4i 11.40 .
9 Fe 4i 13 Fe 4i 4.88 .
9 Fe 4i 14 Fe 4i 2.48 .
9 Fe 4i 15 Fe 4i 2.53 .
9 Fe 4i 16 Fe 4i 4.83 .
9 Fe 4i 17 Fe 4i 10.27 .
9 Fe 4i 18 Fe 4i 7.73 .
9 Fe 4i 19 Fe 2c 9.19 .
9 Fe 4i 20 Fe 2c 3.02 .
9 Fe 4i 21 Fe 4i 6.48 .
9 Fe 4i 22 Fe 4i 2.81 .
9 Fe 4i 23 Fe 4i 5.58 .
9 Fe 4i 24 Fe 4i 10.40 .
9 Fe 4i 25 S 4i 6.07 .
9 Fe 4i 26 S 4i 2.38 .
9 Fe 4i 27 S 4i 5.87 .
9 Fe 4i 28 S 4i 10.77 .
9 Fe 4i 29 S 4i 5.01 .
9 Fe 4i 30 S 4i 9.71 .
9 Fe 4i 31 S 4i 7.16 .
9 Fe 4i 32 S 4i 2.32 .
10 Fe 4i 11 Fe 4i 11.40 .
10 Fe 4i 12 Fe 4i 7.16 .
10 Fe 4i 13 Fe 4i 2.48 .
10 Fe 4i 14 Fe 4i 4.88 .
10 Fe 4i 15 Fe 4i 4.83 .
10 Fe 4i 16 Fe 4i 2.53 .
10 Fe 4i 17 Fe 4i 7.73 .
10 Fe 4i 18 Fe 4i 10.27 .
10 Fe 4i 19 Fe 2c 9.19 .
10 Fe 4i 20 Fe 2c 3.02 .
10 Fe 4i 21 Fe 4i 2.81 .
10 Fe 4i 22 Fe 4i 6.48 .
10 Fe 4i 23 Fe 4i 10.40 .
10 Fe 4i 24 Fe 4i 5.58 .
10 Fe 4i 25 S 4i 2.38 .
10 Fe 4i 26 S 4i 6.07 .
10 Fe 4i 27 S 4i 10.77 .
10 Fe 4i 28 S 4i 5.87 .
10 Fe 4i 29 S 4i 9.71 .
10 Fe 4i 30 S 4i 5.01 .
10 Fe 4i 31 S 4i 2.32 .
10 Fe 4i 32 S 4i 7.16 .
11 Fe 4i 12 Fe 4i 4.93 .
11 Fe 4i 13 Fe 4i 11.73 .
11 Fe 4i 14 Fe 4i 7.02 .
11 Fe 4i 15 Fe 4i 8.15 .
11 Fe 4i 16 Fe 4i 10.23 .
11 Fe 4i 17 Fe 4i 4.02 .
11 Fe 4i 18 Fe 4i 2.84 .
11 Fe 4i 19 Fe 2c 2.47 .
11 Fe 4i 20 Fe 2c 9.35 .
11 Fe 4i 21 Fe 4i 10.46 .
11 Fe 4i 22 Fe 4i 5.73 .
11 Fe 4i 23 Fe 4i 2.43 .
11 Fe 4i 24 Fe 4i 6.16 .
11 Fe 4i 25 S 4i 10.48 .
11 Fe 4i 26 S 4i 5.89 .
11 Fe 4i 27 S 4i 2.60 .
11 Fe 4i 28 S 4i 6.22 .
11 Fe 4i 29 S 4i 2.38 .
11 Fe 4i 30 S 4i 6.71 .
11 Fe 4i 31 S 4i 9.69 .
11 Fe 4i 32 S 4i 5.34 .
12 Fe 4i 13 Fe 4i 7.02 .
12 Fe 4i 14 Fe 4i 11.73 .
12 Fe 4i 15 Fe 4i 10.23 .
12 Fe 4i 16 Fe 4i 8.15 .
12 Fe 4i 17 Fe 4i 2.84 .
12 Fe 4i 18 Fe 4i 4.02 .
12 Fe 4i 19 Fe 2c 2.47 .
12 Fe 4i 20 Fe 2c 9.35 .
12 Fe 4i 21 Fe 4i 5.73 .
12 Fe 4i 22 Fe 4i 10.46 .
12 Fe 4i 23 Fe 4i 6.16 .
12 Fe 4i 24 Fe 4i 2.43 .
12 Fe 4i 25 S 4i 5.89 .
12 Fe 4i 26 S 4i 10.48 .
12 Fe 4i 27 S 4i 6.22 .
12 Fe 4i 28 S 4i 2.60 .
12 Fe 4i 29 S 4i 6.71 .
12 Fe 4i 30 S 4i 2.38 .
12 Fe 4i 31 S 4i 5.34 .
12 Fe 4i 32 S 4i 9.69 .
13 Fe 4i 14 Fe 4i 4.93 .
13 Fe 4i 15 Fe 4i 4.02 .
13 Fe 4i 16 Fe 4i 2.84 .
13 Fe 4i 17 Fe 4i 8.15 .
13 Fe 4i 18 Fe 4i 10.23 .
13 Fe 4i 19 Fe 2c 9.35 .
13 Fe 4i 20 Fe 2c 2.47 .
13 Fe 4i 21 Fe 4i 2.43 .
13 Fe 4i 22 Fe 4i 6.16 .
13 Fe 4i 23 Fe 4i 10.46 .
13 Fe 4i 24 Fe 4i 5.73 .
13 Fe 4i 25 S 4i 2.60 .
13 Fe 4i 26 S 4i 6.22 .
13 Fe 4i 27 S 4i 10.48 .
13 Fe 4i 28 S 4i 5.89 .
13 Fe 4i 29 S 4i 9.69 .
13 Fe 4i 30 S 4i 5.34 .
13 Fe 4i 31 S 4i 2.38 .
13 Fe 4i 32 S 4i 6.71 .
14 Fe 4i 15 Fe 4i 2.84 .
14 Fe 4i 16 Fe 4i 4.02 .
14 Fe 4i 17 Fe 4i 10.23 .
14 Fe 4i 18 Fe 4i 8.15 .
14 Fe 4i 19 Fe 2c 9.35 .
14 Fe 4i 20 Fe 2c 2.47 .
14 Fe 4i 21 Fe 4i 6.16 .
14 Fe 4i 22 Fe 4i 2.43 .
14 Fe 4i 23 Fe 4i 5.73 .
14 Fe 4i 24 Fe 4i 10.46 .
14 Fe 4i 25 S 4i 6.22 .
14 Fe 4i 26 S 4i 2.60 .
14 Fe 4i 27 S 4i 5.89 .
14 Fe 4i 28 S 4i 10.48 .
14 Fe 4i 29 S 4i 5.34 .
14 Fe 4i 30 S 4i 9.69 .
14 Fe 4i 31 S 4i 6.71 .
14 Fe 4i 32 S 4i 2.38 .
15 Fe 4i 16 Fe 4i 2.88 .
15 Fe 4i 17 Fe 4i 11.73 .
15 Fe 4i 18 Fe 4i 9.33 .
15 Fe 4i 19 Fe 2c 10.41 .
15 Fe 4i 20 Fe 2c 2.45 .
15 Fe 4i 21 Fe 4i 4.70 .
15 Fe 4i 22 Fe 4i 2.44 .
15 Fe 4i 23 Fe 4i 7.34 .
15 Fe 4i 24 Fe 4i 9.38 .
15 Fe 4i 25 S 4i 4.62 .
15 Fe 4i 26 S 4i 2.84 .
15 Fe 4i 27 S 4i 7.27 .
15 Fe 4i 28 S 4i 9.56 .
15 Fe 4i 29 S 4i 6.08 .
15 Fe 4i 30 S 4i 8.33 .
15 Fe 4i 31 S 4i 6.01 .
15 Fe 4i 32 S 4i 3.79 .
16 Fe 4i 17 Fe 4i 9.33 .
16 Fe 4i 18 Fe 4i 11.73 .
16 Fe 4i 19 Fe 2c 10.41 .
16 Fe 4i 20 Fe 2c 2.45 .
16 Fe 4i 21 Fe 4i 2.44 .
16 Fe 4i 22 Fe 4i 4.70 .
16 Fe 4i 23 Fe 4i 9.38 .
16 Fe 4i 24 Fe 4i 7.34 .
16 Fe 4i 25 S 4i 2.84 .
16 Fe 4i 26 S 4i 4.62 .
16 Fe 4i 27 S 4i 9.56 .
16 Fe 4i 28 S 4i 7.27 .
16 Fe 4i 29 S 4i 8.33 .
16 Fe 4i 30 S 4i 6.08 .
16 Fe 4i 31 S 4i 3.79 .
16 Fe 4i 32 S 4i 6.01 .
17 Fe 4i 18 Fe 4i 2.88 .
17 Fe 4i 19 Fe 2c 2.45 .
17 Fe 4i 20 Fe 2c 10.41 .
17 Fe 4i 21 Fe 4i 7.34 .
17 Fe 4i 22 Fe 4i 9.38 .
17 Fe 4i 23 Fe 4i 4.70 .
17 Fe 4i 24 Fe 4i 2.44 .
17 Fe 4i 25 S 4i 7.27 .
17 Fe 4i 26 S 4i 9.56 .
17 Fe 4i 27 S 4i 4.62 .
17 Fe 4i 28 S 4i 2.84 .
17 Fe 4i 29 S 4i 6.01 .
17 Fe 4i 30 S 4i 3.79 .
17 Fe 4i 31 S 4i 6.08 .
17 Fe 4i 32 S 4i 8.33 .
18 Fe 4i 19 Fe 2c 2.45 .
18 Fe 4i 20 Fe 2c 10.41 .
18 Fe 4i 21 Fe 4i 9.38 .
18 Fe 4i 22 Fe 4i 7.34 .
18 Fe 4i 23 Fe 4i 2.44 .
18 Fe 4i 24 Fe 4i 4.70 .
18 Fe 4i 25 S 4i 9.56 .
18 Fe 4i 26 S 4i 7.27 .
18 Fe 4i 27 S 4i 2.84 .
18 Fe 4i 28 S 4i 4.62 .
18 Fe 4i 29 S 4i 3.79 .
18 Fe 4i 30 S 4i 6.01 .
18 Fe 4i 31 S 4i 8.33 .
18 Fe 4i 32 S 4i 6.08 .
19 Fe 2c 20 Fe 2c 11.73 .
19 Fe 2c 21 Fe 4i 8.19 .
19 Fe 2c 22 Fe 4i 8.19 .
19 Fe 2c 23 Fe 4i 3.98 .
19 Fe 2c 24 Fe 4i 3.98 .
19 Fe 2c 25 S 4i 8.13 .
19 Fe 2c 26 S 4i 8.13 .
19 Fe 2c 27 S 4i 4.41 .
19 Fe 2c 28 S 4i 4.41 .
19 Fe 2c 29 S 4i 4.39 .
19 Fe 2c 30 S 4i 4.39 .
19 Fe 2c 31 S 4i 7.69 .
19 Fe 2c 32 S 4i 7.69 .
20 Fe 2c 21 Fe 4i 3.98 .
20 Fe 2c 22 Fe 4i 3.98 .
20 Fe 2c 23 Fe 4i 8.19 .
20 Fe 2c 24 Fe 4i 8.19 .
20 Fe 2c 25 S 4i 4.41 .
20 Fe 2c 26 S 4i 4.41 .
20 Fe 2c 27 S 4i 8.13 .
20 Fe 2c 28 S 4i 8.13 .
20 Fe 2c 29 S 4i 7.69 .
20 Fe 2c 30 S 4i 7.69 .
20 Fe 2c 31 S 4i 4.39 .
20 Fe 2c 32 S 4i 4.39 .
21 Fe 4i 22 Fe 4i 6.91 .
21 Fe 4i 23 Fe 4i 11.73 .
21 Fe 4i 24 Fe 4i 5.31 .
21 Fe 4i 25 S 4i 2.24 .
21 Fe 4i 26 S 4i 7.06 .
21 Fe 4i 27 S 4i 11.35 .
21 Fe 4i 28 S 4i 5.08 .
21 Fe 4i 29 S 4i 10.74 .
21 Fe 4i 30 S 4i 4.32 .
21 Fe 4i 31 S 4i 2.22 .
21 Fe 4i 32 S 4i 8.08 .
22 Fe 4i 23 Fe 4i 5.31 .
22 Fe 4i 24 Fe 4i 11.73 .
22 Fe 4i 25 S 4i 7.06 .
22 Fe 4i 26 S 4i 2.24 .
22 Fe 4i 27 S 4i 5.08 .
22 Fe 4i 28 S 4i 11.35 .
22 Fe 4i 29 S 4i 4.32 .
22 Fe 4i 30 S 4i 10.74 .
22 Fe 4i 31 S 4i 8.08 .
22 Fe 4i 32 S 4i 2.22 .
23 Fe 4i 24 Fe 4i 6.91 .
23 Fe 4i 25 S 4i 11.35 .
23 Fe 4i 26 S 4i 5.08 .
23 Fe 4i 27 S 4i 2.24 .
23 Fe 4i 28 S 4i 7.06 .
23 Fe 4i 29 S 4i 2.22 .
23 Fe 4i 30 S 4i 8.08 .
23 Fe 4i 31 S 4i 10.74 .
23 Fe 4i 32 S 4i 4.32 .
24 Fe 4i 25 S 4i 5.08 .
24 Fe 4i 26 S 4i 11.35 .
24 Fe 4i 27 S 4i 7.06 .
24 Fe 4i 28 S 4i 2.24 .
24 Fe 4i 29 S 4i 8.08 .
24 Fe 4i 30 S 4i 2.22 .
24 Fe 4i 31 S 4i 4.32 .
24 Fe 4i 32 S 4i 10.74 .
25 S 4i 26 S 4i 6.50 .
25 S 4i 27 S 4i 11.73 .
25 S 4i 28 S 4i 5.79 .
25 S 4i 29 S 4i 10.24 .
25 S 4i 30 S 4i 3.77 .
25 S 4i 31 S 4i 3.32 .
25 S 4i 32 S 4i 8.08 .
26 S 4i 27 S 4i 5.79 .
26 S 4i 28 S 4i 11.73 .
26 S 4i 29 S 4i 3.77 .
26 S 4i 30 S 4i 10.24 .
26 S 4i 31 S 4i 8.08 .
26 S 4i 32 S 4i 3.32 .
27 S 4i 28 S 4i 6.50 .
27 S 4i 29 S 4i 3.32 .
27 S 4i 30 S 4i 8.08 .
27 S 4i 31 S 4i 10.24 .
27 S 4i 32 S 4i 3.77 .
28 S 4i 29 S 4i 8.08 .
28 S 4i 30 S 4i 3.32 .
28 S 4i 31 S 4i 3.77 .
28 S 4i 32 S 4i 10.24 .
29 S 4i 30 S 4i 8.77 .
29 S 4i 31 S 4i 11.73 .
29 S 4i 32 S 4i 3.94 .
30 S 4i 31 S 4i 3.94 .
30 S 4i 32 S 4i 11.73 .
31 S 4i 32 S 4i 8.77 .
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: