Material:

Fe3S

ID:

MMD-758

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)

16.2597

b (Å)

3.0410

c (Å)

8.5960

α (deg.)

90.000

β (deg.)

87.281

γ (deg.)

90.000

Volume (Å3)

424.556

Density (g/cm3)

6.245

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-119.7 meV/atom

Formation energy above hull

134.7 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

56.59 μB/cell

Averaged magnetic moment

1.77 μB/atom

Magnetic polarization, Js = μ0Ms

1.55 T (= 1233.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.51 MJ/m3 (= -0.68 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.80 MJ/m3 (= -1.06 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.29 MJ/m3 (= -0.38 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.51

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4i 0.913660 0.000000 0.202310 2.47 . .
2 Fe 4i 0.086340 0.000000 0.797690 2.47 . .
3 Fe 4i 0.413660 0.500000 0.202310 2.47 . .
4 Fe 4i 0.586340 0.500000 0.797690 2.47 . .
5 Fe 4i 0.614960 0.000000 0.556180 2.59 . .
6 Fe 4i 0.385040 0.000000 0.443820 2.59 . .
7 Fe 4i 0.114960 0.500000 0.556180 2.59 . .
8 Fe 4i 0.885040 0.500000 0.443820 2.59 . .
9 Fe 4i 0.232290 0.000000 0.607870 2.10 . .
10 Fe 4i 0.767710 0.000000 0.392130 2.10 . .
11 Fe 4i 0.732290 0.500000 0.607870 2.10 . .
12 Fe 4i 0.267710 0.500000 0.392130 2.10 . .
13 Fe 2c 0.000000 0.000000 0.500000 2.38 . .
14 Fe 2c 0.500000 0.500000 0.500000 2.38 . .
15 Fe 4i 0.154710 0.000000 0.326650 2.59 . .
16 Fe 4i 0.845290 0.000000 0.673350 2.59 . .
17 Fe 4i 0.654710 0.500000 0.326650 2.59 . .
18 Fe 4i 0.345290 0.500000 0.673350 2.59 . .
19 Fe 2b 0.000000 0.500000 0.000000 1.53 . .
20 Fe 2b 0.500000 0.000000 0.000000 1.53 . .
21 Fe 4i 0.466310 0.000000 0.719510 2.25 . .
22 Fe 4i 0.533690 0.000000 0.280490 2.25 . .
23 Fe 4i 0.966310 0.500000 0.719510 2.25 . .
24 Fe 4i 0.033690 0.500000 0.280490 2.25 . .
25 S 4i 0.300590 0.000000 0.206910 0.01 . .
26 S 4i 0.699410 0.000000 0.793090 0.01 . .
27 S 4i 0.800590 0.500000 0.206910 0.01 . .
28 S 4i 0.199410 0.500000 0.793090 0.01 . .
29 S 4i 0.087740 0.000000 0.094150 0.02 . .
30 S 4i 0.912260 0.000000 0.905850 0.02 . .
31 S 4i 0.587740 0.500000 0.094150 0.02 . .
32 S 4i 0.412260 0.500000 0.905850 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 4.37 .
1 Fe 4i 3 Fe 4i 8.27 .
1 Fe 4i 4 Fe 4i 6.67 .
1 Fe 4i 5 Fe 4i 5.61 .
1 Fe 4i 6 Fe 4i 8.04 .
1 Fe 4i 7 Fe 4i 4.82 .
1 Fe 4i 8 Fe 4i 2.60 .
1 Fe 4i 9 Fe 4i 6.38 .
1 Fe 4i 10 Fe 4i 2.82 .
1 Fe 4i 11 Fe 4i 4.71 .
1 Fe 4i 12 Fe 4i 6.25 .
1 Fe 4i 13 Fe 2c 2.98 .
1 Fe 4i 14 Fe 2c 7.24 .
1 Fe 4i 15 Fe 4i 4.11 .
1 Fe 4i 16 Fe 4i 4.15 .
1 Fe 4i 17 Fe 4i 4.56 .
1 Fe 4i 18 Fe 4i 8.32 .
1 Fe 4i 19 Fe 2b 2.66 .
1 Fe 4i 20 Fe 2b 7.03 .
1 Fe 4i 21 Fe 4i 8.34 .
1 Fe 4i 22 Fe 4i 6.18 .
1 Fe 4i 23 Fe 4i 4.46 .
1 Fe 4i 24 Fe 4i 2.59 .
1 Fe 4i 25 S 4i 6.29 .
1 Fe 4i 26 S 4i 5.07 .
1 Fe 4i 27 S 4i 2.38 .
1 Fe 4i 28 S 4i 5.89 .
1 Fe 4i 29 S 4i 2.94 .
1 Fe 4i 30 S 4i 2.55 .
1 Fe 4i 31 S 4i 5.63 .
1 Fe 4i 32 S 4i 8.52 .
2 Fe 4i 3 Fe 4i 6.67 .
2 Fe 4i 4 Fe 4i 8.27 .
2 Fe 4i 5 Fe 4i 8.04 .
2 Fe 4i 6 Fe 4i 5.61 .
2 Fe 4i 7 Fe 4i 2.60 .
2 Fe 4i 8 Fe 4i 4.82 .
2 Fe 4i 9 Fe 4i 2.82 .
2 Fe 4i 10 Fe 4i 6.38 .
2 Fe 4i 11 Fe 4i 6.25 .
2 Fe 4i 12 Fe 4i 4.71 .
2 Fe 4i 13 Fe 2c 2.98 .
2 Fe 4i 14 Fe 2c 7.24 .
2 Fe 4i 15 Fe 4i 4.15 .
2 Fe 4i 16 Fe 4i 4.11 .
2 Fe 4i 17 Fe 4i 8.32 .
2 Fe 4i 18 Fe 4i 4.56 .
2 Fe 4i 19 Fe 2b 2.66 .
2 Fe 4i 20 Fe 2b 7.03 .
2 Fe 4i 21 Fe 4i 6.18 .
2 Fe 4i 22 Fe 4i 8.34 .
2 Fe 4i 23 Fe 4i 2.59 .
2 Fe 4i 24 Fe 4i 4.46 .
2 Fe 4i 25 S 4i 5.07 .
2 Fe 4i 26 S 4i 6.29 .
2 Fe 4i 27 S 4i 5.89 .
2 Fe 4i 28 S 4i 2.38 .
2 Fe 4i 29 S 4i 2.55 .
2 Fe 4i 30 S 4i 2.94 .
2 Fe 4i 31 S 4i 8.52 .
2 Fe 4i 32 S 4i 5.63 .
3 Fe 4i 4 Fe 4i 4.37 .
3 Fe 4i 5 Fe 4i 4.82 .
3 Fe 4i 6 Fe 4i 2.60 .
3 Fe 4i 7 Fe 4i 5.61 .
3 Fe 4i 8 Fe 4i 8.04 .
3 Fe 4i 9 Fe 4i 4.71 .
3 Fe 4i 10 Fe 4i 6.25 .
3 Fe 4i 11 Fe 4i 6.38 .
3 Fe 4i 12 Fe 4i 2.82 .
3 Fe 4i 13 Fe 2c 7.24 .
3 Fe 4i 14 Fe 2c 2.98 .
3 Fe 4i 15 Fe 4i 4.56 .
3 Fe 4i 16 Fe 4i 8.32 .
3 Fe 4i 17 Fe 4i 4.11 .
3 Fe 4i 18 Fe 4i 4.15 .
3 Fe 4i 19 Fe 2b 7.03 .
3 Fe 4i 20 Fe 2b 2.66 .
3 Fe 4i 21 Fe 4i 4.46 .
3 Fe 4i 22 Fe 4i 2.59 .
3 Fe 4i 23 Fe 4i 8.34 .
3 Fe 4i 24 Fe 4i 6.18 .
3 Fe 4i 25 S 4i 2.38 .
3 Fe 4i 26 S 4i 5.89 .
3 Fe 4i 27 S 4i 6.29 .
3 Fe 4i 28 S 4i 5.07 .
3 Fe 4i 29 S 4i 5.63 .
3 Fe 4i 30 S 4i 8.52 .
3 Fe 4i 31 S 4i 2.94 .
3 Fe 4i 32 S 4i 2.55 .
4 Fe 4i 5 Fe 4i 2.60 .
4 Fe 4i 6 Fe 4i 4.82 .
4 Fe 4i 7 Fe 4i 8.04 .
4 Fe 4i 8 Fe 4i 5.61 .
4 Fe 4i 9 Fe 4i 6.25 .
4 Fe 4i 10 Fe 4i 4.71 .
4 Fe 4i 11 Fe 4i 2.82 .
4 Fe 4i 12 Fe 4i 6.38 .
4 Fe 4i 13 Fe 2c 7.24 .
4 Fe 4i 14 Fe 2c 2.98 .
4 Fe 4i 15 Fe 4i 8.32 .
4 Fe 4i 16 Fe 4i 4.56 .
4 Fe 4i 17 Fe 4i 4.15 .
4 Fe 4i 18 Fe 4i 4.11 .
4 Fe 4i 19 Fe 2b 7.03 .
4 Fe 4i 20 Fe 2b 2.66 .
4 Fe 4i 21 Fe 4i 2.59 .
4 Fe 4i 22 Fe 4i 4.46 .
4 Fe 4i 23 Fe 4i 6.18 .
4 Fe 4i 24 Fe 4i 8.34 .
4 Fe 4i 25 S 4i 5.89 .
4 Fe 4i 26 S 4i 2.38 .
4 Fe 4i 27 S 4i 5.07 .
4 Fe 4i 28 S 4i 6.29 .
4 Fe 4i 29 S 4i 8.52 .
4 Fe 4i 30 S 4i 5.63 .
4 Fe 4i 31 S 4i 2.55 .
4 Fe 4i 32 S 4i 2.94 .
5 Fe 4i 6 Fe 4i 3.91 .
5 Fe 4i 7 Fe 4i 8.27 .
5 Fe 4i 8 Fe 4i 4.70 .
5 Fe 4i 9 Fe 4i 6.22 .
5 Fe 4i 10 Fe 4i 2.80 .
5 Fe 4i 11 Fe 4i 2.50 .
5 Fe 4i 12 Fe 4i 6.08 .
5 Fe 4i 13 Fe 2c 6.26 .
5 Fe 4i 14 Fe 2c 2.47 .
5 Fe 4i 15 Fe 4i 7.83 .
5 Fe 4i 16 Fe 4i 3.92 .
5 Fe 4i 17 Fe 4i 2.55 .
5 Fe 4i 18 Fe 4i 4.70 .
5 Fe 4i 19 Fe 2b 7.64 .
5 Fe 4i 20 Fe 2b 4.17 .
5 Fe 4i 21 Fe 4i 2.74 .
5 Fe 4i 22 Fe 4i 2.77 .
5 Fe 4i 23 Fe 4i 6.14 .
5 Fe 4i 24 Fe 4i 7.26 .
5 Fe 4i 25 S 4i 6.05 .
5 Fe 4i 26 S 4i 2.51 .
5 Fe 4i 27 S 4i 4.42 .
5 Fe 4i 28 S 4i 7.13 .
5 Fe 4i 29 S 4i 8.48 .
5 Fe 4i 30 S 4i 5.81 .
5 Fe 4i 31 S 4i 4.30 .
5 Fe 4i 32 S 4i 4.61 .
6 Fe 4i 7 Fe 4i 4.70 .
6 Fe 4i 8 Fe 4i 8.27 .
6 Fe 4i 9 Fe 4i 2.80 .
6 Fe 4i 10 Fe 4i 6.22 .
6 Fe 4i 11 Fe 4i 6.08 .
6 Fe 4i 12 Fe 4i 2.50 .
6 Fe 4i 13 Fe 2c 6.26 .
6 Fe 4i 14 Fe 2c 2.47 .
6 Fe 4i 15 Fe 4i 3.92 .
6 Fe 4i 16 Fe 4i 7.83 .
6 Fe 4i 17 Fe 4i 4.70 .
6 Fe 4i 18 Fe 4i 2.55 .
6 Fe 4i 19 Fe 2b 7.64 .
6 Fe 4i 20 Fe 2b 4.17 .
6 Fe 4i 21 Fe 4i 2.77 .
6 Fe 4i 22 Fe 4i 2.74 .
6 Fe 4i 23 Fe 4i 7.26 .
6 Fe 4i 24 Fe 4i 6.14 .
6 Fe 4i 25 S 4i 2.51 .
6 Fe 4i 26 S 4i 6.05 .
6 Fe 4i 27 S 4i 7.13 .
6 Fe 4i 28 S 4i 4.42 .
6 Fe 4i 29 S 4i 5.81 .
6 Fe 4i 30 S 4i 8.48 .
6 Fe 4i 31 S 4i 4.61 .
6 Fe 4i 32 S 4i 4.30 .
7 Fe 4i 8 Fe 4i 3.91 .
7 Fe 4i 9 Fe 4i 2.50 .
7 Fe 4i 10 Fe 4i 6.08 .
7 Fe 4i 11 Fe 4i 6.22 .
7 Fe 4i 12 Fe 4i 2.80 .
7 Fe 4i 13 Fe 2c 2.47 .
7 Fe 4i 14 Fe 2c 6.26 .
7 Fe 4i 15 Fe 4i 2.55 .
7 Fe 4i 16 Fe 4i 4.70 .
7 Fe 4i 17 Fe 4i 7.83 .
7 Fe 4i 18 Fe 4i 3.92 .
7 Fe 4i 19 Fe 2b 4.17 .
7 Fe 4i 20 Fe 2b 7.64 .
7 Fe 4i 21 Fe 4i 6.14 .
7 Fe 4i 22 Fe 4i 7.26 .
7 Fe 4i 23 Fe 4i 2.74 .
7 Fe 4i 24 Fe 4i 2.77 .
7 Fe 4i 25 S 4i 4.42 .
7 Fe 4i 26 S 4i 7.13 .
7 Fe 4i 27 S 4i 6.05 .
7 Fe 4i 28 S 4i 2.51 .
7 Fe 4i 29 S 4i 4.30 .
7 Fe 4i 30 S 4i 4.61 .
7 Fe 4i 31 S 4i 8.48 .
7 Fe 4i 32 S 4i 5.81 .
8 Fe 4i 9 Fe 4i 6.08 .
8 Fe 4i 10 Fe 4i 2.50 .
8 Fe 4i 11 Fe 4i 2.80 .
8 Fe 4i 12 Fe 4i 6.22 .
8 Fe 4i 13 Fe 2c 2.47 .
8 Fe 4i 14 Fe 2c 6.26 .
8 Fe 4i 15 Fe 4i 4.70 .
8 Fe 4i 16 Fe 4i 2.55 .
8 Fe 4i 17 Fe 4i 3.92 .
8 Fe 4i 18 Fe 4i 7.83 .
8 Fe 4i 19 Fe 2b 4.17 .
8 Fe 4i 20 Fe 2b 7.64 .
8 Fe 4i 21 Fe 4i 7.26 .
8 Fe 4i 22 Fe 4i 6.14 .
8 Fe 4i 23 Fe 4i 2.77 .
8 Fe 4i 24 Fe 4i 2.74 .
8 Fe 4i 25 S 4i 7.13 .
8 Fe 4i 26 S 4i 4.42 .
8 Fe 4i 27 S 4i 2.51 .
8 Fe 4i 28 S 4i 6.05 .
8 Fe 4i 29 S 4i 4.61 .
8 Fe 4i 30 S 4i 4.30 .
8 Fe 4i 31 S 4i 5.81 .
8 Fe 4i 32 S 4i 8.48 .
9 Fe 4i 10 Fe 4i 7.86 .
9 Fe 4i 11 Fe 4i 8.27 .
9 Fe 4i 12 Fe 4i 2.45 .
9 Fe 4i 13 Fe 2c 3.93 .
9 Fe 4i 14 Fe 2c 4.66 .
9 Fe 4i 15 Fe 4i 2.78 .
9 Fe 4i 16 Fe 4i 6.29 .
9 Fe 4i 17 Fe 4i 7.33 .
9 Fe 4i 18 Fe 4i 2.47 .
9 Fe 4i 19 Fe 2b 5.17 .
9 Fe 4i 20 Fe 2b 5.63 .
9 Fe 4i 21 Fe 4i 3.97 .
9 Fe 4i 22 Fe 4i 5.53 .
9 Fe 4i 23 Fe 4i 4.64 .
9 Fe 4i 24 Fe 4i 4.64 .
9 Fe 4i 25 S 4i 3.57 .
9 Fe 4i 26 S 4i 7.83 .
9 Fe 4i 27 S 4i 8.11 .
9 Fe 4i 28 S 4i 2.25 .
9 Fe 4i 29 S 4i 4.70 .
9 Fe 4i 30 S 4i 5.69 .
9 Fe 4i 31 S 4i 7.27 .
9 Fe 4i 32 S 4i 4.26 .
10 Fe 4i 11 Fe 4i 2.45 .
10 Fe 4i 12 Fe 4i 8.27 .
10 Fe 4i 13 Fe 2c 3.93 .
10 Fe 4i 14 Fe 2c 4.66 .
10 Fe 4i 15 Fe 4i 6.29 .
10 Fe 4i 16 Fe 4i 2.78 .
10 Fe 4i 17 Fe 4i 2.47 .
10 Fe 4i 18 Fe 4i 7.33 .
10 Fe 4i 19 Fe 2b 5.17 .
10 Fe 4i 20 Fe 2b 5.63 .
10 Fe 4i 21 Fe 4i 5.53 .
10 Fe 4i 22 Fe 4i 3.97 .
10 Fe 4i 23 Fe 4i 4.64 .
10 Fe 4i 24 Fe 4i 4.64 .
10 Fe 4i 25 S 4i 7.83 .
10 Fe 4i 26 S 4i 3.57 .
10 Fe 4i 27 S 4i 2.25 .
10 Fe 4i 28 S 4i 8.11 .
10 Fe 4i 29 S 4i 5.69 .
10 Fe 4i 30 S 4i 4.70 .
10 Fe 4i 31 S 4i 4.26 .
10 Fe 4i 32 S 4i 7.27 .
11 Fe 4i 12 Fe 4i 7.86 .
11 Fe 4i 13 Fe 2c 4.66 .
11 Fe 4i 14 Fe 2c 3.93 .
11 Fe 4i 15 Fe 4i 7.33 .
11 Fe 4i 16 Fe 4i 2.47 .
11 Fe 4i 17 Fe 4i 2.78 .
11 Fe 4i 18 Fe 4i 6.29 .
11 Fe 4i 19 Fe 2b 5.63 .
11 Fe 4i 20 Fe 2b 5.17 .
11 Fe 4i 21 Fe 4i 4.64 .
11 Fe 4i 22 Fe 4i 4.64 .
11 Fe 4i 23 Fe 4i 3.97 .
11 Fe 4i 24 Fe 4i 5.53 .
11 Fe 4i 25 S 4i 8.11 .
11 Fe 4i 26 S 4i 2.25 .
11 Fe 4i 27 S 4i 3.57 .
11 Fe 4i 28 S 4i 7.83 .
11 Fe 4i 29 S 4i 7.27 .
11 Fe 4i 30 S 4i 4.26 .
11 Fe 4i 31 S 4i 4.70 .
11 Fe 4i 32 S 4i 5.69 .
12 Fe 4i 13 Fe 2c 4.66 .
12 Fe 4i 14 Fe 2c 3.93 .
12 Fe 4i 15 Fe 4i 2.47 .
12 Fe 4i 16 Fe 4i 7.33 .
12 Fe 4i 17 Fe 4i 6.29 .
12 Fe 4i 18 Fe 4i 2.78 .
12 Fe 4i 19 Fe 2b 5.63 .
12 Fe 4i 20 Fe 2b 5.17 .
12 Fe 4i 21 Fe 4i 4.64 .
12 Fe 4i 22 Fe 4i 4.64 .
12 Fe 4i 23 Fe 4i 5.53 .
12 Fe 4i 24 Fe 4i 3.97 .
12 Fe 4i 25 S 4i 2.25 .
12 Fe 4i 26 S 4i 8.11 .
12 Fe 4i 27 S 4i 7.83 .
12 Fe 4i 28 S 4i 3.57 .
12 Fe 4i 29 S 4i 4.26 .
12 Fe 4i 30 S 4i 7.27 .
12 Fe 4i 31 S 4i 5.69 .
12 Fe 4i 32 S 4i 4.70 .
13 Fe 2c 14 Fe 2c 8.27 .
13 Fe 2c 15 Fe 4i 2.86 .
13 Fe 2c 16 Fe 4i 2.86 .
13 Fe 2c 17 Fe 4i 6.07 .
13 Fe 2c 18 Fe 4i 6.07 .
13 Fe 2c 19 Fe 2b 4.56 .
13 Fe 2c 20 Fe 2b 9.01 .
13 Fe 2c 21 Fe 4i 7.90 .
13 Fe 2c 22 Fe 4i 7.90 .
13 Fe 2c 23 Fe 4i 2.46 .
13 Fe 2c 24 Fe 4i 2.46 .
13 Fe 2c 25 S 4i 5.39 .
13 Fe 2c 26 S 4i 5.39 .
13 Fe 2c 27 S 4i 4.47 .
13 Fe 2c 28 S 4i 4.47 .
13 Fe 2c 29 S 4i 3.71 .
13 Fe 2c 30 S 4i 3.71 .
13 Fe 2c 31 S 4i 7.85 .
13 Fe 2c 32 S 4i 7.85 .
14 Fe 2c 15 Fe 4i 6.07 .
14 Fe 2c 16 Fe 4i 6.07 .
14 Fe 2c 17 Fe 4i 2.86 .
14 Fe 2c 18 Fe 4i 2.86 .
14 Fe 2c 19 Fe 2b 9.01 .
14 Fe 2c 20 Fe 2b 4.56 .
14 Fe 2c 21 Fe 4i 2.46 .
14 Fe 2c 22 Fe 4i 2.46 .
14 Fe 2c 23 Fe 4i 7.90 .
14 Fe 2c 24 Fe 4i 7.90 .
14 Fe 2c 25 S 4i 4.47 .
14 Fe 2c 26 S 4i 4.47 .
14 Fe 2c 27 S 4i 5.39 .
14 Fe 2c 28 S 4i 5.39 .
14 Fe 2c 29 S 4i 7.85 .
14 Fe 2c 30 S 4i 7.85 .
14 Fe 2c 31 S 4i 3.71 .
14 Fe 2c 32 S 4i 3.71 .
15 Fe 4i 16 Fe 4i 5.72 .
15 Fe 4i 17 Fe 4i 8.27 .
15 Fe 4i 18 Fe 4i 4.66 .
15 Fe 4i 19 Fe 2b 4.15 .
15 Fe 4i 20 Fe 2b 6.16 .
15 Fe 4i 21 Fe 4i 6.22 .
15 Fe 4i 22 Fe 4i 6.16 .
15 Fe 4i 23 Fe 4i 4.70 .
15 Fe 4i 24 Fe 4i 2.53 .
15 Fe 4i 25 S 4i 2.54 .
15 Fe 4i 26 S 4i 8.25 .
15 Fe 4i 27 S 4i 6.09 .
15 Fe 4i 28 S 4i 4.38 .
15 Fe 4i 29 S 4i 2.32 .
15 Fe 4i 30 S 4i 5.48 .
15 Fe 4i 31 S 4i 7.39 .
15 Fe 4i 32 S 4i 5.61 .
16 Fe 4i 17 Fe 4i 4.66 .
16 Fe 4i 18 Fe 4i 8.27 .
16 Fe 4i 19 Fe 2b 4.15 .
16 Fe 4i 20 Fe 2b 6.16 .
16 Fe 4i 21 Fe 4i 6.16 .
16 Fe 4i 22 Fe 4i 6.22 .
16 Fe 4i 23 Fe 4i 2.53 .
16 Fe 4i 24 Fe 4i 4.70 .
16 Fe 4i 25 S 4i 8.25 .
16 Fe 4i 26 S 4i 2.54 .
16 Fe 4i 27 S 4i 4.38 .
16 Fe 4i 28 S 4i 6.09 .
16 Fe 4i 29 S 4i 5.48 .
16 Fe 4i 30 S 4i 2.32 .
16 Fe 4i 31 S 4i 5.61 .
16 Fe 4i 32 S 4i 7.39 .
17 Fe 4i 18 Fe 4i 5.72 .
17 Fe 4i 19 Fe 2b 6.16 .
17 Fe 4i 20 Fe 2b 4.15 .
17 Fe 4i 21 Fe 4i 4.70 .
17 Fe 4i 22 Fe 4i 2.53 .
17 Fe 4i 23 Fe 4i 6.22 .
17 Fe 4i 24 Fe 4i 6.16 .
17 Fe 4i 25 S 4i 6.09 .
17 Fe 4i 26 S 4i 4.38 .
17 Fe 4i 27 S 4i 2.54 .
17 Fe 4i 28 S 4i 8.25 .
17 Fe 4i 29 S 4i 7.39 .
17 Fe 4i 30 S 4i 5.61 .
17 Fe 4i 31 S 4i 2.32 .
17 Fe 4i 32 S 4i 5.48 .
18 Fe 4i 19 Fe 2b 6.16 .
18 Fe 4i 20 Fe 2b 4.15 .
18 Fe 4i 21 Fe 4i 2.53 .
18 Fe 4i 22 Fe 4i 4.70 .
18 Fe 4i 23 Fe 4i 6.16 .
18 Fe 4i 24 Fe 4i 6.22 .
18 Fe 4i 25 S 4i 4.38 .
18 Fe 4i 26 S 4i 6.09 .
18 Fe 4i 27 S 4i 8.25 .
18 Fe 4i 28 S 4i 2.54 .
18 Fe 4i 29 S 4i 5.61 .
18 Fe 4i 30 S 4i 7.39 .
18 Fe 4i 31 S 4i 5.48 .
18 Fe 4i 32 S 4i 2.32 .
19 Fe 2b 20 Fe 2b 8.27 .
19 Fe 2b 21 Fe 4i 7.99 .
19 Fe 2b 22 Fe 4i 7.99 .
19 Fe 2b 23 Fe 4i 2.50 .
19 Fe 2b 24 Fe 4i 2.50 .
19 Fe 2b 25 S 4i 5.49 .
19 Fe 2b 26 S 4i 5.49 .
19 Fe 2b 27 S 4i 3.62 .
19 Fe 2b 28 S 4i 3.62 .
19 Fe 2b 29 S 4i 2.26 .
19 Fe 2b 30 S 4i 2.26 .
19 Fe 2b 31 S 4i 6.71 .
19 Fe 2b 32 S 4i 6.71 .
20 Fe 2b 21 Fe 4i 2.50 .
20 Fe 2b 22 Fe 4i 2.50 .
20 Fe 2b 23 Fe 4i 7.99 .
20 Fe 2b 24 Fe 4i 7.99 .
20 Fe 2b 25 S 4i 3.62 .
20 Fe 2b 26 S 4i 3.62 .
20 Fe 2b 27 S 4i 5.49 .
20 Fe 2b 28 S 4i 5.49 .
20 Fe 2b 29 S 4i 6.71 .
20 Fe 2b 30 S 4i 6.71 .
20 Fe 2b 31 S 4i 2.26 .
20 Fe 2b 32 S 4i 2.26 .
21 Fe 4i 22 Fe 4i 3.88 .
21 Fe 4i 23 Fe 4i 8.27 .
21 Fe 4i 24 Fe 4i 8.28 .
21 Fe 4i 25 S 4i 4.87 .
21 Fe 4i 26 S 4i 3.87 .
21 Fe 4i 27 S 4i 7.00 .
21 Fe 4i 28 S 4i 4.61 .
21 Fe 4i 29 S 4i 6.81 .
21 Fe 4i 30 S 4i 7.50 .
21 Fe 4i 31 S 4i 4.15 .
21 Fe 4i 32 S 4i 2.35 .
22 Fe 4i 23 Fe 4i 8.28 .
22 Fe 4i 24 Fe 4i 8.27 .
22 Fe 4i 25 S 4i 3.87 .
22 Fe 4i 26 S 4i 4.87 .
22 Fe 4i 27 S 4i 4.61 .
22 Fe 4i 28 S 4i 7.00 .
22 Fe 4i 29 S 4i 7.50 .
22 Fe 4i 30 S 4i 6.81 .
22 Fe 4i 31 S 4i 2.35 .
22 Fe 4i 32 S 4i 4.15 .
23 Fe 4i 24 Fe 4i 3.88 .
23 Fe 4i 25 S 4i 7.00 .
23 Fe 4i 26 S 4i 4.61 .
23 Fe 4i 27 S 4i 4.87 .
23 Fe 4i 28 S 4i 3.87 .
23 Fe 4i 29 S 4i 4.15 .
23 Fe 4i 30 S 4i 2.35 .
23 Fe 4i 31 S 4i 6.81 .
23 Fe 4i 32 S 4i 7.50 .
24 Fe 4i 25 S 4i 4.61 .
24 Fe 4i 26 S 4i 7.00 .
24 Fe 4i 27 S 4i 3.87 .
24 Fe 4i 28 S 4i 4.87 .
24 Fe 4i 29 S 4i 2.35 .
24 Fe 4i 30 S 4i 4.15 .
24 Fe 4i 31 S 4i 7.50 .
24 Fe 4i 32 S 4i 6.81 .
25 S 4i 26 S 4i 7.25 .
25 S 4i 27 S 4i 8.27 .
25 S 4i 28 S 4i 4.27 .
25 S 4i 29 S 4i 3.64 .
25 S 4i 30 S 4i 6.94 .
25 S 4i 31 S 4i 4.96 .
25 S 4i 32 S 4i 3.44 .
26 S 4i 27 S 4i 4.27 .
26 S 4i 28 S 4i 8.27 .
26 S 4i 29 S 4i 6.94 .
26 S 4i 30 S 4i 3.64 .
26 S 4i 31 S 4i 3.44 .
26 S 4i 32 S 4i 4.96 .
27 S 4i 28 S 4i 7.25 .
27 S 4i 29 S 4i 4.96 .
27 S 4i 30 S 4i 3.44 .
27 S 4i 31 S 4i 3.64 .
27 S 4i 32 S 4i 6.94 .
28 S 4i 29 S 4i 3.44 .
28 S 4i 30 S 4i 4.96 .
28 S 4i 31 S 4i 6.94 .
28 S 4i 32 S 4i 3.64 .
29 S 4i 30 S 4i 3.35 .
29 S 4i 31 S 4i 8.27 .
29 S 4i 32 S 4i 5.65 .
30 S 4i 31 S 4i 5.65 .
30 S 4i 32 S 4i 8.27 .
31 S 4i 32 S 4i 3.35 .
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: