Material:

Fe3S

ID:

MMD-762

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

8

Structure search

AGA search

Lattice parameters:

a (Å)

22.9412

b (Å)

3.9690

c (Å)

5.0190

α (deg.)

90.000

β (deg.)

89.103

γ (deg.)

90.000

Volume (Å3)

456.942

Density (g/cm3)

5.803

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-142.0 meV/atom

Formation energy above hull

112.4 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

54.23 μB/cell

Averaged magnetic moment

1.69 μB/atom

Magnetic polarization, Js = μ0Ms

1.38 T (= 1098.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.36 MJ/m3 (= 0.51 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.21 MJ/m3 (= -0.30 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.57 MJ/m3 (= -0.81 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.49

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4i 0.050900 0.000000 0.915110 2.50 . .
2 Fe 4i 0.949100 0.000000 0.084890 2.50 . .
3 Fe 4i 0.550900 0.500000 0.915110 2.50 . .
4 Fe 4i 0.449100 0.500000 0.084890 2.50 . .
5 Fe 4i 0.849280 0.000000 0.262200 1.85 . .
6 Fe 4i 0.150720 0.000000 0.737800 1.85 . .
7 Fe 4i 0.349280 0.500000 0.262200 1.85 . .
8 Fe 4i 0.650720 0.500000 0.737800 1.85 . .
9 Fe 4i 0.601280 0.000000 0.576640 2.41 . .
10 Fe 4i 0.398720 0.000000 0.423360 2.41 . .
11 Fe 4i 0.101280 0.500000 0.576640 2.41 . .
12 Fe 4i 0.898720 0.500000 0.423360 2.41 . .
13 Fe 4i 0.391840 0.000000 0.917210 2.00 . .
14 Fe 4i 0.608160 0.000000 0.082790 2.00 . .
15 Fe 4i 0.891840 0.500000 0.917210 2.00 . .
16 Fe 4i 0.108160 0.500000 0.082790 2.00 . .
17 Fe 4i 0.500450 0.000000 0.247250 2.46 . .
18 Fe 4i 0.499550 0.000000 0.752750 2.46 . .
19 Fe 4i 0.000450 0.500000 0.247250 2.46 . .
20 Fe 4i 0.999550 0.500000 0.752750 2.46 . .
21 Fe 4i 0.048650 0.000000 0.414650 2.06 . .
22 Fe 4i 0.951350 0.000000 0.585350 2.06 . .
23 Fe 4i 0.548650 0.500000 0.414650 2.06 . .
24 Fe 4i 0.451350 0.500000 0.585350 2.06 . .
25 S 4i 0.857770 0.000000 0.707250 0.00 . .
26 S 4i 0.142230 0.000000 0.292750 0.00 . .
27 S 4i 0.357770 0.500000 0.707250 0.00 . .
28 S 4i 0.642230 0.500000 0.292750 0.00 . .
29 S 4i 0.309360 0.000000 0.188770 0.02 . .
30 S 4i 0.690640 0.000000 0.811230 0.02 . .
31 S 4i 0.809360 0.500000 0.188770 0.02 . .
32 S 4i 0.190640 0.500000 0.811230 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 4i 2 Fe 4i 2.47 .
1 Fe 4i 3 Fe 4i 11.64 .
1 Fe 4i 4 Fe 4i 9.40 .
1 Fe 4i 5 Fe 4i 4.92 .
1 Fe 4i 6 Fe 4i 2.44 .
1 Fe 4i 7 Fe 4i 7.36 .
1 Fe 4i 8 Fe 4i 9.45 .
1 Fe 4i 9 Fe 4i 10.48 .
1 Fe 4i 10 Fe 4i 8.32 .
1 Fe 4i 11 Fe 4i 2.85 .
1 Fe 4i 12 Fe 4i 4.73 .
1 Fe 4i 13 Fe 4i 7.82 .
1 Fe 4i 14 Fe 4i 10.18 .
1 Fe 4i 15 Fe 4i 4.15 .
1 Fe 4i 16 Fe 4i 2.53 .
1 Fe 4i 17 Fe 4i 10.47 .
1 Fe 4i 18 Fe 4i 10.31 .
1 Fe 4i 19 Fe 4i 2.83 .
1 Fe 4i 20 Fe 4i 2.45 .
1 Fe 4i 21 Fe 4i 2.51 .
1 Fe 4i 22 Fe 4i 2.84 .
1 Fe 4i 23 Fe 4i 11.82 .
1 Fe 4i 24 Fe 4i 9.52 .
1 Fe 4i 25 S 4i 4.57 .
1 Fe 4i 26 S 4i 2.85 .
1 Fe 4i 27 S 4i 7.37 .
1 Fe 4i 28 S 4i 9.74 .
1 Fe 4i 29 S 4i 6.11 .
1 Fe 4i 30 S 4i 8.29 .
1 Fe 4i 31 S 4i 6.02 .
1 Fe 4i 32 S 4i 3.80 .
2 Fe 4i 3 Fe 4i 9.40 .
2 Fe 4i 4 Fe 4i 11.64 .
2 Fe 4i 5 Fe 4i 2.44 .
2 Fe 4i 6 Fe 4i 4.92 .
2 Fe 4i 7 Fe 4i 9.45 .
2 Fe 4i 8 Fe 4i 7.36 .
2 Fe 4i 9 Fe 4i 8.32 .
2 Fe 4i 10 Fe 4i 10.48 .
2 Fe 4i 11 Fe 4i 4.73 .
2 Fe 4i 12 Fe 4i 2.85 .
2 Fe 4i 13 Fe 4i 10.18 .
2 Fe 4i 14 Fe 4i 7.82 .
2 Fe 4i 15 Fe 4i 2.53 .
2 Fe 4i 16 Fe 4i 4.15 .
2 Fe 4i 17 Fe 4i 10.31 .
2 Fe 4i 18 Fe 4i 10.47 .
2 Fe 4i 19 Fe 4i 2.45 .
2 Fe 4i 20 Fe 4i 2.83 .
2 Fe 4i 21 Fe 4i 2.84 .
2 Fe 4i 22 Fe 4i 2.51 .
2 Fe 4i 23 Fe 4i 9.52 .
2 Fe 4i 24 Fe 4i 11.82 .
2 Fe 4i 25 S 4i 2.85 .
2 Fe 4i 26 S 4i 4.57 .
2 Fe 4i 27 S 4i 9.74 .
2 Fe 4i 28 S 4i 7.37 .
2 Fe 4i 29 S 4i 8.29 .
2 Fe 4i 30 S 4i 6.11 .
2 Fe 4i 31 S 4i 3.80 .
2 Fe 4i 32 S 4i 6.02 .
3 Fe 4i 4 Fe 4i 2.47 .
3 Fe 4i 5 Fe 4i 7.36 .
3 Fe 4i 6 Fe 4i 9.45 .
3 Fe 4i 7 Fe 4i 4.92 .
3 Fe 4i 8 Fe 4i 2.44 .
3 Fe 4i 9 Fe 4i 2.85 .
3 Fe 4i 10 Fe 4i 4.73 .
3 Fe 4i 11 Fe 4i 10.48 .
3 Fe 4i 12 Fe 4i 8.32 .
3 Fe 4i 13 Fe 4i 4.15 .
3 Fe 4i 14 Fe 4i 2.53 .
3 Fe 4i 15 Fe 4i 7.82 .
3 Fe 4i 16 Fe 4i 10.18 .
3 Fe 4i 17 Fe 4i 2.83 .
3 Fe 4i 18 Fe 4i 2.45 .
3 Fe 4i 19 Fe 4i 10.47 .
3 Fe 4i 20 Fe 4i 10.31 .
3 Fe 4i 21 Fe 4i 11.82 .
3 Fe 4i 22 Fe 4i 9.52 .
3 Fe 4i 23 Fe 4i 2.51 .
3 Fe 4i 24 Fe 4i 2.84 .
3 Fe 4i 25 S 4i 7.37 .
3 Fe 4i 26 S 4i 9.74 .
3 Fe 4i 27 S 4i 4.57 .
3 Fe 4i 28 S 4i 2.85 .
3 Fe 4i 29 S 4i 6.02 .
3 Fe 4i 30 S 4i 3.80 .
3 Fe 4i 31 S 4i 6.11 .
3 Fe 4i 32 S 4i 8.29 .
4 Fe 4i 5 Fe 4i 9.45 .
4 Fe 4i 6 Fe 4i 7.36 .
4 Fe 4i 7 Fe 4i 2.44 .
4 Fe 4i 8 Fe 4i 4.92 .
4 Fe 4i 9 Fe 4i 4.73 .
4 Fe 4i 10 Fe 4i 2.85 .
4 Fe 4i 11 Fe 4i 8.32 .
4 Fe 4i 12 Fe 4i 10.48 .
4 Fe 4i 13 Fe 4i 2.53 .
4 Fe 4i 14 Fe 4i 4.15 .
4 Fe 4i 15 Fe 4i 10.18 .
4 Fe 4i 16 Fe 4i 7.82 .
4 Fe 4i 17 Fe 4i 2.45 .
4 Fe 4i 18 Fe 4i 2.83 .
4 Fe 4i 19 Fe 4i 10.31 .
4 Fe 4i 20 Fe 4i 10.47 .
4 Fe 4i 21 Fe 4i 9.52 .
4 Fe 4i 22 Fe 4i 11.82 .
4 Fe 4i 23 Fe 4i 2.84 .
4 Fe 4i 24 Fe 4i 2.51 .
4 Fe 4i 25 S 4i 9.74 .
4 Fe 4i 26 S 4i 7.37 .
4 Fe 4i 27 S 4i 2.85 .
4 Fe 4i 28 S 4i 4.57 .
4 Fe 4i 29 S 4i 3.80 .
4 Fe 4i 30 S 4i 6.02 .
4 Fe 4i 31 S 4i 8.29 .
4 Fe 4i 32 S 4i 6.11 .
5 Fe 4i 6 Fe 4i 7.35 .
5 Fe 4i 7 Fe 4i 11.64 .
5 Fe 4i 8 Fe 4i 5.48 .
5 Fe 4i 9 Fe 4i 5.88 .
5 Fe 4i 10 Fe 4i 10.36 .
5 Fe 4i 11 Fe 4i 6.34 .
5 Fe 4i 12 Fe 4i 2.43 .
5 Fe 4i 13 Fe 4i 10.66 .
5 Fe 4i 14 Fe 4i 5.62 .
5 Fe 4i 15 Fe 4i 2.80 .
5 Fe 4i 16 Fe 4i 6.31 .
5 Fe 4i 17 Fe 4i 8.00 .
5 Fe 4i 18 Fe 4i 8.36 .
5 Fe 4i 19 Fe 4i 4.00 .
5 Fe 4i 20 Fe 4i 4.70 .
5 Fe 4i 21 Fe 4i 4.65 .
5 Fe 4i 22 Fe 4i 2.87 .
5 Fe 4i 23 Fe 4i 7.21 .
5 Fe 4i 24 Fe 4i 9.46 .
5 Fe 4i 25 S 4i 2.25 .
5 Fe 4i 26 S 4i 6.72 .
5 Fe 4i 27 S 4i 11.63 .
5 Fe 4i 28 S 4i 5.15 .
5 Fe 4i 29 S 4i 10.56 .
5 Fe 4i 30 S 4i 4.32 .
5 Fe 4i 31 S 4i 2.22 .
5 Fe 4i 32 S 4i 8.36 .
6 Fe 4i 7 Fe 4i 5.48 .
6 Fe 4i 8 Fe 4i 11.64 .
6 Fe 4i 9 Fe 4i 10.36 .
6 Fe 4i 10 Fe 4i 5.88 .
6 Fe 4i 11 Fe 4i 2.43 .
6 Fe 4i 12 Fe 4i 6.34 .
6 Fe 4i 13 Fe 4i 5.62 .
6 Fe 4i 14 Fe 4i 10.66 .
6 Fe 4i 15 Fe 4i 6.31 .
6 Fe 4i 16 Fe 4i 2.80 .
6 Fe 4i 17 Fe 4i 8.36 .
6 Fe 4i 18 Fe 4i 8.00 .
6 Fe 4i 19 Fe 4i 4.70 .
6 Fe 4i 20 Fe 4i 4.00 .
6 Fe 4i 21 Fe 4i 2.87 .
6 Fe 4i 22 Fe 4i 4.65 .
6 Fe 4i 23 Fe 4i 9.46 .
6 Fe 4i 24 Fe 4i 7.21 .
6 Fe 4i 25 S 4i 6.72 .
6 Fe 4i 26 S 4i 2.25 .
6 Fe 4i 27 S 4i 5.15 .
6 Fe 4i 28 S 4i 11.63 .
6 Fe 4i 29 S 4i 4.32 .
6 Fe 4i 30 S 4i 10.56 .
6 Fe 4i 31 S 4i 8.36 .
6 Fe 4i 32 S 4i 2.22 .
7 Fe 4i 8 Fe 4i 7.35 .
7 Fe 4i 9 Fe 4i 6.34 .
7 Fe 4i 10 Fe 4i 2.43 .
7 Fe 4i 11 Fe 4i 5.88 .
7 Fe 4i 12 Fe 4i 10.36 .
7 Fe 4i 13 Fe 4i 2.80 .
7 Fe 4i 14 Fe 4i 6.31 .
7 Fe 4i 15 Fe 4i 10.66 .
7 Fe 4i 16 Fe 4i 5.62 .
7 Fe 4i 17 Fe 4i 4.00 .
7 Fe 4i 18 Fe 4i 4.70 .
7 Fe 4i 19 Fe 4i 8.00 .
7 Fe 4i 20 Fe 4i 8.36 .
7 Fe 4i 21 Fe 4i 7.21 .
7 Fe 4i 22 Fe 4i 9.46 .
7 Fe 4i 23 Fe 4i 4.65 .
7 Fe 4i 24 Fe 4i 2.87 .
7 Fe 4i 25 S 4i 11.63 .
7 Fe 4i 26 S 4i 5.15 .
7 Fe 4i 27 S 4i 2.25 .
7 Fe 4i 28 S 4i 6.72 .
7 Fe 4i 29 S 4i 2.22 .
7 Fe 4i 30 S 4i 8.36 .
7 Fe 4i 31 S 4i 10.56 .
7 Fe 4i 32 S 4i 4.32 .
8 Fe 4i 9 Fe 4i 2.43 .
8 Fe 4i 10 Fe 4i 6.34 .
8 Fe 4i 11 Fe 4i 10.36 .
8 Fe 4i 12 Fe 4i 5.88 .
8 Fe 4i 13 Fe 4i 6.31 .
8 Fe 4i 14 Fe 4i 2.80 .
8 Fe 4i 15 Fe 4i 5.62 .
8 Fe 4i 16 Fe 4i 10.66 .
8 Fe 4i 17 Fe 4i 4.70 .
8 Fe 4i 18 Fe 4i 4.00 .
8 Fe 4i 19 Fe 4i 8.36 .
8 Fe 4i 20 Fe 4i 8.00 .
8 Fe 4i 21 Fe 4i 9.46 .
8 Fe 4i 22 Fe 4i 7.21 .
8 Fe 4i 23 Fe 4i 2.87 .
8 Fe 4i 24 Fe 4i 4.65 .
8 Fe 4i 25 S 4i 5.15 .
8 Fe 4i 26 S 4i 11.63 .
8 Fe 4i 27 S 4i 6.72 .
8 Fe 4i 28 S 4i 2.25 .
8 Fe 4i 29 S 4i 8.36 .
8 Fe 4i 30 S 4i 2.22 .
8 Fe 4i 31 S 4i 4.32 .
8 Fe 4i 32 S 4i 10.56 .
9 Fe 4i 10 Fe 4i 4.72 .
9 Fe 4i 11 Fe 4i 11.64 .
9 Fe 4i 12 Fe 4i 7.14 .
9 Fe 4i 13 Fe 4i 5.07 .
9 Fe 4i 14 Fe 4i 2.48 .
9 Fe 4i 15 Fe 4i 7.19 .
9 Fe 4i 16 Fe 4i 11.72 .
9 Fe 4i 17 Fe 4i 2.86 .
9 Fe 4i 18 Fe 4i 2.48 .
9 Fe 4i 19 Fe 4i 9.49 .
9 Fe 4i 20 Fe 4i 9.40 .
9 Fe 4i 21 Fe 4i 10.28 .
9 Fe 4i 22 Fe 4i 8.03 .
9 Fe 4i 23 Fe 4i 2.47 .
9 Fe 4i 24 Fe 4i 3.97 .
9 Fe 4i 25 S 4i 5.93 .
9 Fe 4i 26 S 4i 10.65 .
9 Fe 4i 27 S 4i 5.95 .
9 Fe 4i 28 S 4i 2.61 .
9 Fe 4i 29 S 4i 7.00 .
9 Fe 4i 30 S 4i 2.38 .
9 Fe 4i 31 S 4i 5.50 .
9 Fe 4i 32 S 4i 9.68 .
10 Fe 4i 11 Fe 4i 7.14 .
10 Fe 4i 12 Fe 4i 11.64 .
10 Fe 4i 13 Fe 4i 2.48 .
10 Fe 4i 14 Fe 4i 5.07 .
10 Fe 4i 15 Fe 4i 11.72 .
10 Fe 4i 16 Fe 4i 7.19 .
10 Fe 4i 17 Fe 4i 2.48 .
10 Fe 4i 18 Fe 4i 2.86 .
10 Fe 4i 19 Fe 4i 9.40 .
10 Fe 4i 20 Fe 4i 9.49 .
10 Fe 4i 21 Fe 4i 8.03 .
10 Fe 4i 22 Fe 4i 10.28 .
10 Fe 4i 23 Fe 4i 3.97 .
10 Fe 4i 24 Fe 4i 2.47 .
10 Fe 4i 25 S 4i 10.65 .
10 Fe 4i 26 S 4i 5.93 .
10 Fe 4i 27 S 4i 2.61 .
10 Fe 4i 28 S 4i 5.95 .
10 Fe 4i 29 S 4i 2.38 .
10 Fe 4i 30 S 4i 7.00 .
10 Fe 4i 31 S 4i 9.68 .
10 Fe 4i 32 S 4i 5.50 .
11 Fe 4i 12 Fe 4i 4.72 .
11 Fe 4i 13 Fe 4i 7.19 .
11 Fe 4i 14 Fe 4i 11.72 .
11 Fe 4i 15 Fe 4i 5.07 .
11 Fe 4i 16 Fe 4i 2.48 .
11 Fe 4i 17 Fe 4i 9.49 .
11 Fe 4i 18 Fe 4i 9.40 .
11 Fe 4i 19 Fe 4i 2.86 .
11 Fe 4i 20 Fe 4i 2.48 .
11 Fe 4i 21 Fe 4i 2.47 .
11 Fe 4i 22 Fe 4i 3.97 .
11 Fe 4i 23 Fe 4i 10.28 .
11 Fe 4i 24 Fe 4i 8.03 .
11 Fe 4i 25 S 4i 5.95 .
11 Fe 4i 26 S 4i 2.61 .
11 Fe 4i 27 S 4i 5.93 .
11 Fe 4i 28 S 4i 10.65 .
11 Fe 4i 29 S 4i 5.50 .
11 Fe 4i 30 S 4i 9.68 .
11 Fe 4i 31 S 4i 7.00 .
11 Fe 4i 32 S 4i 2.38 .
12 Fe 4i 13 Fe 4i 11.72 .
12 Fe 4i 14 Fe 4i 7.19 .
12 Fe 4i 15 Fe 4i 2.48 .
12 Fe 4i 16 Fe 4i 5.07 .
12 Fe 4i 17 Fe 4i 9.40 .
12 Fe 4i 18 Fe 4i 9.49 .
12 Fe 4i 19 Fe 4i 2.48 .
12 Fe 4i 20 Fe 4i 2.86 .
12 Fe 4i 21 Fe 4i 3.97 .
12 Fe 4i 22 Fe 4i 2.47 .
12 Fe 4i 23 Fe 4i 8.03 .
12 Fe 4i 24 Fe 4i 10.28 .
12 Fe 4i 25 S 4i 2.61 .
12 Fe 4i 26 S 4i 5.95 .
12 Fe 4i 27 S 4i 10.65 .
12 Fe 4i 28 S 4i 5.93 .
12 Fe 4i 29 S 4i 9.68 .
12 Fe 4i 30 S 4i 5.50 .
12 Fe 4i 31 S 4i 2.38 .
12 Fe 4i 32 S 4i 7.00 .
13 Fe 4i 14 Fe 4i 5.04 .
13 Fe 4i 15 Fe 4i 11.64 .
13 Fe 4i 16 Fe 4i 6.84 .
13 Fe 4i 17 Fe 4i 3.01 .
13 Fe 4i 18 Fe 4i 2.59 .
13 Fe 4i 19 Fe 4i 9.32 .
13 Fe 4i 20 Fe 4i 9.27 .
13 Fe 4i 21 Fe 4i 8.22 .
13 Fe 4i 22 Fe 4i 10.27 .
13 Fe 4i 23 Fe 4i 4.79 .
13 Fe 4i 24 Fe 4i 2.92 .
13 Fe 4i 25 S 4i 10.72 .
13 Fe 4i 26 S 4i 6.00 .
13 Fe 4i 27 S 4i 2.38 .
13 Fe 4i 28 S 4i 6.39 .
13 Fe 4i 29 S 4i 2.31 .
13 Fe 4i 30 S 4i 6.87 .
13 Fe 4i 31 S 4i 9.90 .
13 Fe 4i 32 S 4i 5.06 .
14 Fe 4i 15 Fe 4i 6.84 .
14 Fe 4i 16 Fe 4i 11.64 .
14 Fe 4i 17 Fe 4i 2.59 .
14 Fe 4i 18 Fe 4i 3.01 .
14 Fe 4i 19 Fe 4i 9.27 .
14 Fe 4i 20 Fe 4i 9.32 .
14 Fe 4i 21 Fe 4i 10.27 .
14 Fe 4i 22 Fe 4i 8.22 .
14 Fe 4i 23 Fe 4i 2.92 .
14 Fe 4i 24 Fe 4i 4.79 .
14 Fe 4i 25 S 4i 6.00 .
14 Fe 4i 26 S 4i 10.72 .
14 Fe 4i 27 S 4i 6.39 .
14 Fe 4i 28 S 4i 2.38 .
14 Fe 4i 29 S 4i 6.87 .
14 Fe 4i 30 S 4i 2.31 .
14 Fe 4i 31 S 4i 5.06 .
14 Fe 4i 32 S 4i 9.90 .
15 Fe 4i 16 Fe 4i 5.04 .
15 Fe 4i 17 Fe 4i 9.32 .
15 Fe 4i 18 Fe 4i 9.27 .
15 Fe 4i 19 Fe 4i 3.01 .
15 Fe 4i 20 Fe 4i 2.59 .
15 Fe 4i 21 Fe 4i 4.79 .
15 Fe 4i 22 Fe 4i 2.92 .
15 Fe 4i 23 Fe 4i 8.22 .
15 Fe 4i 24 Fe 4i 10.27 .
15 Fe 4i 25 S 4i 2.38 .
15 Fe 4i 26 S 4i 6.39 .
15 Fe 4i 27 S 4i 10.72 .
15 Fe 4i 28 S 4i 6.00 .
15 Fe 4i 29 S 4i 9.90 .
15 Fe 4i 30 S 4i 5.06 .
15 Fe 4i 31 S 4i 2.31 .
15 Fe 4i 32 S 4i 6.87 .
16 Fe 4i 17 Fe 4i 9.27 .
16 Fe 4i 18 Fe 4i 9.32 .
16 Fe 4i 19 Fe 4i 2.59 .
16 Fe 4i 20 Fe 4i 3.01 .
16 Fe 4i 21 Fe 4i 2.92 .
16 Fe 4i 22 Fe 4i 4.79 .
16 Fe 4i 23 Fe 4i 10.27 .
16 Fe 4i 24 Fe 4i 8.22 .
16 Fe 4i 25 S 4i 6.39 .
16 Fe 4i 26 S 4i 2.38 .
16 Fe 4i 27 S 4i 6.00 .
16 Fe 4i 28 S 4i 10.72 .
16 Fe 4i 29 S 4i 5.06 .
16 Fe 4i 30 S 4i 9.90 .
16 Fe 4i 31 S 4i 6.87 .
16 Fe 4i 32 S 4i 2.31 .
17 Fe 4i 18 Fe 4i 2.48 .
17 Fe 4i 19 Fe 4i 11.64 .
17 Fe 4i 20 Fe 4i 11.85 .
17 Fe 4i 21 Fe 4i 10.39 .
17 Fe 4i 22 Fe 4i 10.51 .
17 Fe 4i 23 Fe 4i 2.43 .
17 Fe 4i 24 Fe 4i 2.83 .
17 Fe 4i 25 S 4i 8.55 .
17 Fe 4i 26 S 4i 8.22 .
17 Fe 4i 27 S 4i 4.44 .
17 Fe 4i 28 S 4i 3.82 .
17 Fe 4i 29 S 4i 4.40 .
17 Fe 4i 30 S 4i 4.85 .
17 Fe 4i 31 S 4i 7.36 .
17 Fe 4i 32 S 4i 7.73 .
18 Fe 4i 19 Fe 4i 11.85 .
18 Fe 4i 20 Fe 4i 11.64 .
18 Fe 4i 21 Fe 4i 10.51 .
18 Fe 4i 22 Fe 4i 10.39 .
18 Fe 4i 23 Fe 4i 2.83 .
18 Fe 4i 24 Fe 4i 2.43 .
18 Fe 4i 25 S 4i 8.22 .
18 Fe 4i 26 S 4i 8.55 .
18 Fe 4i 27 S 4i 3.82 .
18 Fe 4i 28 S 4i 4.44 .
18 Fe 4i 29 S 4i 4.85 .
18 Fe 4i 30 S 4i 4.40 .
18 Fe 4i 31 S 4i 7.73 .
18 Fe 4i 32 S 4i 7.36 .
19 Fe 4i 20 Fe 4i 2.48 .
19 Fe 4i 21 Fe 4i 2.43 .
19 Fe 4i 22 Fe 4i 2.83 .
19 Fe 4i 23 Fe 4i 10.39 .
19 Fe 4i 24 Fe 4i 10.51 .
19 Fe 4i 25 S 4i 4.44 .
19 Fe 4i 26 S 4i 3.82 .
19 Fe 4i 27 S 4i 8.55 .
19 Fe 4i 28 S 4i 8.22 .
19 Fe 4i 29 S 4i 7.36 .
19 Fe 4i 30 S 4i 7.73 .
19 Fe 4i 31 S 4i 4.40 .
19 Fe 4i 32 S 4i 4.85 .
20 Fe 4i 21 Fe 4i 2.83 .
20 Fe 4i 22 Fe 4i 2.43 .
20 Fe 4i 23 Fe 4i 10.51 .
20 Fe 4i 24 Fe 4i 10.39 .
20 Fe 4i 25 S 4i 3.82 .
20 Fe 4i 26 S 4i 4.44 .
20 Fe 4i 27 S 4i 8.22 .
20 Fe 4i 28 S 4i 8.55 .
20 Fe 4i 29 S 4i 7.73 .
20 Fe 4i 30 S 4i 7.36 .
20 Fe 4i 31 S 4i 4.85 .
20 Fe 4i 32 S 4i 4.40 .
21 Fe 4i 22 Fe 4i 2.38 .
21 Fe 4i 23 Fe 4i 11.64 .
21 Fe 4i 24 Fe 4i 9.50 .
21 Fe 4i 25 S 4i 4.60 .
21 Fe 4i 26 S 4i 2.22 .
21 Fe 4i 27 S 4i 7.53 .
21 Fe 4i 28 S 4i 9.56 .
21 Fe 4i 29 S 4i 6.07 .
21 Fe 4i 30 S 4i 8.42 .
21 Fe 4i 31 S 4i 5.96 .
21 Fe 4i 32 S 4i 4.33 .
22 Fe 4i 23 Fe 4i 9.50 .
22 Fe 4i 24 Fe 4i 11.64 .
22 Fe 4i 25 S 4i 2.22 .
22 Fe 4i 26 S 4i 4.60 .
22 Fe 4i 27 S 4i 9.56 .
22 Fe 4i 28 S 4i 7.53 .
22 Fe 4i 29 S 4i 8.42 .
22 Fe 4i 30 S 4i 6.07 .
22 Fe 4i 31 S 4i 4.33 .
22 Fe 4i 32 S 4i 5.96 .
23 Fe 4i 24 Fe 4i 2.38 .
23 Fe 4i 25 S 4i 7.53 .
23 Fe 4i 26 S 4i 9.56 .
23 Fe 4i 27 S 4i 4.60 .
23 Fe 4i 28 S 4i 2.22 .
23 Fe 4i 29 S 4i 5.96 .
23 Fe 4i 30 S 4i 4.33 .
23 Fe 4i 31 S 4i 6.07 .
23 Fe 4i 32 S 4i 8.42 .
24 Fe 4i 25 S 4i 9.56 .
24 Fe 4i 26 S 4i 7.53 .
24 Fe 4i 27 S 4i 2.22 .
24 Fe 4i 28 S 4i 4.60 .
24 Fe 4i 29 S 4i 4.33 .
24 Fe 4i 30 S 4i 5.96 .
24 Fe 4i 31 S 4i 8.42 .
24 Fe 4i 32 S 4i 6.07 .
25 S 4i 26 S 4i 6.82 .
25 S 4i 27 S 4i 11.64 .
25 S 4i 28 S 4i 5.75 .
25 S 4i 29 S 4i 10.64 .
25 S 4i 30 S 4i 3.86 .
25 S 4i 31 S 4i 3.31 .
25 S 4i 32 S 4i 7.92 .
26 S 4i 27 S 4i 5.75 .
26 S 4i 28 S 4i 11.64 .
26 S 4i 29 S 4i 3.86 .
26 S 4i 30 S 4i 10.64 .
26 S 4i 31 S 4i 7.92 .
26 S 4i 32 S 4i 3.31 .
27 S 4i 28 S 4i 6.82 .
27 S 4i 29 S 4i 3.31 .
27 S 4i 30 S 4i 7.92 .
27 S 4i 31 S 4i 10.64 .
27 S 4i 32 S 4i 3.86 .
28 S 4i 29 S 4i 7.92 .
28 S 4i 30 S 4i 3.31 .
28 S 4i 31 S 4i 3.86 .
28 S 4i 32 S 4i 10.64 .
29 S 4i 30 S 4i 8.92 .
29 S 4i 31 S 4i 11.64 .
29 S 4i 32 S 4i 3.89 .
30 S 4i 31 S 4i 3.89 .
30 S 4i 32 S 4i 11.64 .
31 S 4i 32 S 4i 8.92 .
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: