Material:

Fe3S

ID:

MMD-768

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)

17.0841

b (Å)

3.0470

c (Å)

8.2360

α (deg.)

90.000

β (deg.)

106.741

γ (deg.)

90.000

Volume (Å3)

410.556

Density (g/cm3)

6.458

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-128.3 meV/atom

Formation energy above hull

126.1 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

58.67 μB/cell

Averaged magnetic moment

1.83 μB/atom

Magnetic polarization, Js = μ0Ms

1.67 T (= 1328.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.55 MJ/m3 (= -0.71 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.11 MJ/m3 (= -0.14 meV/cell)

Magnetic anisotropy constant, Kb-a

0.44 MJ/m3 (= 0.57 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.50

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4i 0.059120 0.000000 0.872460 2.45 . .
2 Fe 4i 0.940880 0.000000 0.127540 2.45 . .
3 Fe 4i 0.559120 0.500000 0.872460 2.45 . .
4 Fe 4i 0.440880 0.500000 0.127540 2.45 . .
5 Fe 4i 0.433320 0.000000 0.884100 2.16 . .
6 Fe 4i 0.566680 0.000000 0.115900 2.16 . .
7 Fe 4i 0.933320 0.500000 0.884100 2.16 . .
8 Fe 4i 0.066680 0.500000 0.115900 2.16 . .
9 Fe 4i 0.688900 0.000000 0.962900 2.58 . .
10 Fe 4i 0.311100 0.000000 0.037100 2.58 . .
11 Fe 4i 0.188900 0.500000 0.962900 2.58 . .
12 Fe 4i 0.811100 0.500000 0.037100 2.58 . .
13 Fe 4i 0.313610 0.000000 0.537490 2.56 . .
14 Fe 4i 0.686390 0.000000 0.462510 2.56 . .
15 Fe 4i 0.813610 0.500000 0.537490 2.56 . .
16 Fe 4i 0.186390 0.500000 0.462510 2.56 . .
17 Fe 4i 0.802630 0.000000 0.276260 2.20 . .
18 Fe 4i 0.197370 0.000000 0.723740 2.20 . .
19 Fe 4i 0.302630 0.500000 0.276260 2.20 . .
20 Fe 4i 0.697370 0.500000 0.723740 2.20 . .
21 Fe 4i 0.188260 0.000000 0.204720 2.47 . .
22 Fe 4i 0.811740 0.000000 0.795280 2.47 . .
23 Fe 4i 0.688260 0.500000 0.204720 2.47 . .
24 Fe 4i 0.311740 0.500000 0.795280 2.47 . .
25 S 4i 0.596170 0.000000 0.681510 0.03 . .
26 S 4i 0.403830 0.000000 0.318490 0.03 . .
27 S 4i 0.096170 0.500000 0.681510 0.03 . .
28 S 4i 0.903830 0.500000 0.318490 0.03 . .
29 S 4i 0.077860 0.000000 0.323270 0.01 . .
30 S 4i 0.922140 0.000000 0.676730 0.01 . .
31 S 4i 0.577860 0.500000 0.323270 0.01 . .
32 S 4i 0.422140 0.500000 0.676730 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 4i 2 Fe 4i 3.31 .
1 Fe 4i 3 Fe 4i 8.68 .
1 Fe 4i 4 Fe 4i 6.43 .
1 Fe 4i 5 Fe 4i 6.37 .
1 Fe 4i 6 Fe 4i 8.32 .
1 Fe 4i 7 Fe 4i 2.66 .
1 Fe 4i 8 Fe 4i 2.49 .
1 Fe 4i 9 Fe 4i 6.58 .
1 Fe 4i 10 Fe 4i 4.12 .
1 Fe 4i 11 Fe 4i 2.62 .
1 Fe 4i 12 Fe 4i 5.04 .
1 Fe 4i 13 Fe 4i 5.78 .
1 Fe 4i 14 Fe 4i 6.29 .
1 Fe 4i 15 Fe 4i 4.57 .
1 Fe 4i 16 Fe 4i 4.76 .
1 Fe 4i 17 Fe 4i 5.56 .
1 Fe 4i 18 Fe 4i 2.96 .
1 Fe 4i 19 Fe 4i 4.77 .
1 Fe 4i 20 Fe 4i 6.14 .
1 Fe 4i 21 Fe 4i 2.98 .
1 Fe 4i 22 Fe 4i 4.09 .
1 Fe 4i 23 Fe 4i 7.26 .
1 Fe 4i 24 Fe 4i 4.79 .
1 Fe 4i 25 S 4i 7.61 .
1 Fe 4i 26 S 4i 5.98 .
1 Fe 4i 27 S 4i 2.40 .
1 Fe 4i 28 S 4i 4.82 .
1 Fe 4i 29 S 4i 3.63 .
1 Fe 4i 30 S 4i 2.43 .
1 Fe 4i 31 S 4i 8.30 .
1 Fe 4i 32 S 4i 7.01 .
2 Fe 4i 3 Fe 4i 6.43 .
2 Fe 4i 4 Fe 4i 8.68 .
2 Fe 4i 5 Fe 4i 8.32 .
2 Fe 4i 6 Fe 4i 6.37 .
2 Fe 4i 7 Fe 4i 2.49 .
2 Fe 4i 8 Fe 4i 2.66 .
2 Fe 4i 9 Fe 4i 4.12 .
2 Fe 4i 10 Fe 4i 6.58 .
2 Fe 4i 11 Fe 4i 5.04 .
2 Fe 4i 12 Fe 4i 2.62 .
2 Fe 4i 13 Fe 4i 6.29 .
2 Fe 4i 14 Fe 4i 5.78 .
2 Fe 4i 15 Fe 4i 4.76 .
2 Fe 4i 16 Fe 4i 4.57 .
2 Fe 4i 17 Fe 4i 2.96 .
2 Fe 4i 18 Fe 4i 5.56 .
2 Fe 4i 19 Fe 4i 6.14 .
2 Fe 4i 20 Fe 4i 4.77 .
2 Fe 4i 21 Fe 4i 4.09 .
2 Fe 4i 22 Fe 4i 2.98 .
2 Fe 4i 23 Fe 4i 4.79 .
2 Fe 4i 24 Fe 4i 7.26 .
2 Fe 4i 25 S 4i 5.98 .
2 Fe 4i 26 S 4i 7.61 .
2 Fe 4i 27 S 4i 4.82 .
2 Fe 4i 28 S 4i 2.40 .
2 Fe 4i 29 S 4i 2.43 .
2 Fe 4i 30 S 4i 3.63 .
2 Fe 4i 31 S 4i 7.01 .
2 Fe 4i 32 S 4i 8.30 .
3 Fe 4i 4 Fe 4i 3.31 .
3 Fe 4i 5 Fe 4i 2.66 .
3 Fe 4i 6 Fe 4i 2.49 .
3 Fe 4i 7 Fe 4i 6.37 .
3 Fe 4i 8 Fe 4i 8.32 .
3 Fe 4i 9 Fe 4i 2.62 .
3 Fe 4i 10 Fe 4i 5.04 .
3 Fe 4i 11 Fe 4i 6.58 .
3 Fe 4i 12 Fe 4i 4.12 .
3 Fe 4i 13 Fe 4i 4.57 .
3 Fe 4i 14 Fe 4i 4.76 .
3 Fe 4i 15 Fe 4i 5.78 .
3 Fe 4i 16 Fe 4i 6.29 .
3 Fe 4i 17 Fe 4i 4.77 .
3 Fe 4i 18 Fe 4i 6.14 .
3 Fe 4i 19 Fe 4i 5.56 .
3 Fe 4i 20 Fe 4i 2.96 .
3 Fe 4i 21 Fe 4i 7.26 .
3 Fe 4i 22 Fe 4i 4.79 .
3 Fe 4i 23 Fe 4i 2.98 .
3 Fe 4i 24 Fe 4i 4.09 .
3 Fe 4i 25 S 4i 2.40 .
3 Fe 4i 26 S 4i 4.82 .
3 Fe 4i 27 S 4i 7.61 .
3 Fe 4i 28 S 4i 5.98 .
3 Fe 4i 29 S 4i 8.30 .
3 Fe 4i 30 S 4i 7.01 .
3 Fe 4i 31 S 4i 3.63 .
3 Fe 4i 32 S 4i 2.43 .
4 Fe 4i 5 Fe 4i 2.49 .
4 Fe 4i 6 Fe 4i 2.66 .
4 Fe 4i 7 Fe 4i 8.32 .
4 Fe 4i 8 Fe 4i 6.37 .
4 Fe 4i 9 Fe 4i 5.04 .
4 Fe 4i 10 Fe 4i 2.62 .
4 Fe 4i 11 Fe 4i 4.12 .
4 Fe 4i 12 Fe 4i 6.58 .
4 Fe 4i 13 Fe 4i 4.76 .
4 Fe 4i 14 Fe 4i 4.57 .
4 Fe 4i 15 Fe 4i 6.29 .
4 Fe 4i 16 Fe 4i 5.78 .
4 Fe 4i 17 Fe 4i 6.14 .
4 Fe 4i 18 Fe 4i 4.77 .
4 Fe 4i 19 Fe 4i 2.96 .
4 Fe 4i 20 Fe 4i 5.56 .
4 Fe 4i 21 Fe 4i 4.79 .
4 Fe 4i 22 Fe 4i 7.26 .
4 Fe 4i 23 Fe 4i 4.09 .
4 Fe 4i 24 Fe 4i 2.98 .
4 Fe 4i 25 S 4i 4.82 .
4 Fe 4i 26 S 4i 2.40 .
4 Fe 4i 27 S 4i 5.98 .
4 Fe 4i 28 S 4i 7.61 .
4 Fe 4i 29 S 4i 7.01 .
4 Fe 4i 30 S 4i 8.30 .
4 Fe 4i 31 S 4i 2.43 .
4 Fe 4i 32 S 4i 3.63 .
5 Fe 4i 6 Fe 4i 2.52 .
5 Fe 4i 7 Fe 4i 8.68 .
5 Fe 4i 8 Fe 4i 7.22 .
5 Fe 4i 9 Fe 4i 4.23 .
5 Fe 4i 10 Fe 4i 2.73 .
5 Fe 4i 11 Fe 4i 4.66 .
5 Fe 4i 12 Fe 4i 6.39 .
5 Fe 4i 13 Fe 4i 2.99 .
5 Fe 4i 14 Fe 4i 5.43 .
5 Fe 4i 15 Fe 4i 7.30 .
5 Fe 4i 16 Fe 4i 4.87 .
5 Fe 4i 17 Fe 4i 6.20 .
5 Fe 4i 18 Fe 4i 3.86 .
5 Fe 4i 19 Fe 4i 4.68 .
5 Fe 4i 20 Fe 4i 5.28 .
5 Fe 4i 21 Fe 4i 5.56 .
5 Fe 4i 22 Fe 4i 6.71 .
5 Fe 4i 23 Fe 4i 4.65 .
5 Fe 4i 24 Fe 4i 2.51 .
5 Fe 4i 25 S 4i 3.63 .
5 Fe 4i 26 S 4i 3.75 .
5 Fe 4i 27 S 4i 5.72 .
5 Fe 4i 28 S 4i 7.95 .
5 Fe 4i 29 S 4i 6.48 .
5 Fe 4i 30 S 4i 8.40 .
5 Fe 4i 31 S 4i 4.04 .
5 Fe 4i 32 S 4i 2.26 .
6 Fe 4i 7 Fe 4i 7.22 .
6 Fe 4i 8 Fe 4i 8.68 .
6 Fe 4i 9 Fe 4i 2.73 .
6 Fe 4i 10 Fe 4i 4.23 .
6 Fe 4i 11 Fe 4i 6.39 .
6 Fe 4i 12 Fe 4i 4.66 .
6 Fe 4i 13 Fe 4i 5.43 .
6 Fe 4i 14 Fe 4i 2.99 .
6 Fe 4i 15 Fe 4i 4.87 .
6 Fe 4i 16 Fe 4i 7.30 .
6 Fe 4i 17 Fe 4i 3.86 .
6 Fe 4i 18 Fe 4i 6.20 .
6 Fe 4i 19 Fe 4i 5.28 .
6 Fe 4i 20 Fe 4i 4.68 .
6 Fe 4i 21 Fe 4i 6.71 .
6 Fe 4i 22 Fe 4i 5.56 .
6 Fe 4i 23 Fe 4i 2.51 .
6 Fe 4i 24 Fe 4i 4.65 .
6 Fe 4i 25 S 4i 3.75 .
6 Fe 4i 26 S 4i 3.63 .
6 Fe 4i 27 S 4i 7.95 .
6 Fe 4i 28 S 4i 5.72 .
6 Fe 4i 29 S 4i 8.40 .
6 Fe 4i 30 S 4i 6.48 .
6 Fe 4i 31 S 4i 2.26 .
6 Fe 4i 32 S 4i 4.04 .
7 Fe 4i 8 Fe 4i 2.52 .
7 Fe 4i 9 Fe 4i 4.66 .
7 Fe 4i 10 Fe 4i 6.39 .
7 Fe 4i 11 Fe 4i 4.23 .
7 Fe 4i 12 Fe 4i 2.73 .
7 Fe 4i 13 Fe 4i 7.30 .
7 Fe 4i 14 Fe 4i 4.87 .
7 Fe 4i 15 Fe 4i 2.99 .
7 Fe 4i 16 Fe 4i 5.43 .
7 Fe 4i 17 Fe 4i 4.68 .
7 Fe 4i 18 Fe 4i 5.28 .
7 Fe 4i 19 Fe 4i 6.20 .
7 Fe 4i 20 Fe 4i 3.86 .
7 Fe 4i 21 Fe 4i 4.65 .
7 Fe 4i 22 Fe 4i 2.51 .
7 Fe 4i 23 Fe 4i 5.56 .
7 Fe 4i 24 Fe 4i 6.71 .
7 Fe 4i 25 S 4i 5.72 .
7 Fe 4i 26 S 4i 7.95 .
7 Fe 4i 27 S 4i 3.63 .
7 Fe 4i 28 S 4i 3.75 .
7 Fe 4i 29 S 4i 4.04 .
7 Fe 4i 30 S 4i 2.26 .
7 Fe 4i 31 S 4i 6.48 .
7 Fe 4i 32 S 4i 8.40 .
8 Fe 4i 9 Fe 4i 6.39 .
8 Fe 4i 10 Fe 4i 4.66 .
8 Fe 4i 11 Fe 4i 2.73 .
8 Fe 4i 12 Fe 4i 4.23 .
8 Fe 4i 13 Fe 4i 4.87 .
8 Fe 4i 14 Fe 4i 7.30 .
8 Fe 4i 15 Fe 4i 5.43 .
8 Fe 4i 16 Fe 4i 2.99 .
8 Fe 4i 17 Fe 4i 5.28 .
8 Fe 4i 18 Fe 4i 4.68 .
8 Fe 4i 19 Fe 4i 3.86 .
8 Fe 4i 20 Fe 4i 6.20 .
8 Fe 4i 21 Fe 4i 2.51 .
8 Fe 4i 22 Fe 4i 4.65 .
8 Fe 4i 23 Fe 4i 6.71 .
8 Fe 4i 24 Fe 4i 5.56 .
8 Fe 4i 25 S 4i 7.95 .
8 Fe 4i 26 S 4i 5.72 .
8 Fe 4i 27 S 4i 3.75 .
8 Fe 4i 28 S 4i 3.63 .
8 Fe 4i 29 S 4i 2.26 .
8 Fe 4i 30 S 4i 4.04 .
8 Fe 4i 31 S 4i 8.40 .
8 Fe 4i 32 S 4i 6.48 .
9 Fe 4i 10 Fe 4i 6.66 .
9 Fe 4i 11 Fe 4i 8.68 .
9 Fe 4i 12 Fe 4i 2.51 .
9 Fe 4i 13 Fe 4i 6.36 .
9 Fe 4i 14 Fe 4i 4.11 .
9 Fe 4i 15 Fe 4i 4.84 .
9 Fe 4i 16 Fe 4i 8.45 .
9 Fe 4i 17 Fe 4i 2.75 .
9 Fe 4i 18 Fe 4i 8.05 .
9 Fe 4i 19 Fe 4i 7.51 .
9 Fe 4i 20 Fe 4i 2.53 .
9 Fe 4i 21 Fe 4i 8.18 .
9 Fe 4i 22 Fe 4i 2.82 .
9 Fe 4i 23 Fe 4i 2.51 .
9 Fe 4i 24 Fe 4i 6.37 .
9 Fe 4i 25 S 4i 2.40 .
9 Fe 4i 26 S 4i 6.08 .
9 Fe 4i 27 S 4i 7.88 .
9 Fe 4i 28 S 4i 4.26 .
9 Fe 4i 29 S 4i 6.45 .
9 Fe 4i 30 S 4i 5.18 .
9 Fe 4i 31 S 4i 4.24 .
9 Fe 4i 32 S 4i 4.74 .
10 Fe 4i 11 Fe 4i 2.51 .
10 Fe 4i 12 Fe 4i 8.68 .
10 Fe 4i 13 Fe 4i 4.11 .
10 Fe 4i 14 Fe 4i 6.36 .
10 Fe 4i 15 Fe 4i 8.45 .
10 Fe 4i 16 Fe 4i 4.84 .
10 Fe 4i 17 Fe 4i 8.05 .
10 Fe 4i 18 Fe 4i 2.75 .
10 Fe 4i 19 Fe 4i 2.53 .
10 Fe 4i 20 Fe 4i 7.51 .
10 Fe 4i 21 Fe 4i 2.82 .
10 Fe 4i 22 Fe 4i 8.18 .
10 Fe 4i 23 Fe 4i 6.37 .
10 Fe 4i 24 Fe 4i 2.51 .
10 Fe 4i 25 S 4i 6.08 .
10 Fe 4i 26 S 4i 2.40 .
10 Fe 4i 27 S 4i 4.26 .
10 Fe 4i 28 S 4i 7.88 .
10 Fe 4i 29 S 4i 5.18 .
10 Fe 4i 30 S 4i 6.45 .
10 Fe 4i 31 S 4i 4.74 .
10 Fe 4i 32 S 4i 4.24 .
11 Fe 4i 12 Fe 4i 6.66 .
11 Fe 4i 13 Fe 4i 4.84 .
11 Fe 4i 14 Fe 4i 8.45 .
11 Fe 4i 15 Fe 4i 6.36 .
11 Fe 4i 16 Fe 4i 4.11 .
11 Fe 4i 17 Fe 4i 7.51 .
11 Fe 4i 18 Fe 4i 2.53 .
11 Fe 4i 19 Fe 4i 2.75 .
11 Fe 4i 20 Fe 4i 8.05 .
11 Fe 4i 21 Fe 4i 2.51 .
11 Fe 4i 22 Fe 4i 6.37 .
11 Fe 4i 23 Fe 4i 8.18 .
11 Fe 4i 24 Fe 4i 2.82 .
11 Fe 4i 25 S 4i 7.88 .
11 Fe 4i 26 S 4i 4.26 .
11 Fe 4i 27 S 4i 2.40 .
11 Fe 4i 28 S 4i 6.08 .
11 Fe 4i 29 S 4i 4.24 .
11 Fe 4i 30 S 4i 4.74 .
11 Fe 4i 31 S 4i 6.45 .
11 Fe 4i 32 S 4i 5.18 .
12 Fe 4i 13 Fe 4i 8.45 .
12 Fe 4i 14 Fe 4i 4.84 .
12 Fe 4i 15 Fe 4i 4.11 .
12 Fe 4i 16 Fe 4i 6.36 .
12 Fe 4i 17 Fe 4i 2.53 .
12 Fe 4i 18 Fe 4i 7.51 .
12 Fe 4i 19 Fe 4i 8.05 .
12 Fe 4i 20 Fe 4i 2.75 .
12 Fe 4i 21 Fe 4i 6.37 .
12 Fe 4i 22 Fe 4i 2.51 .
12 Fe 4i 23 Fe 4i 2.82 .
12 Fe 4i 24 Fe 4i 8.18 .
12 Fe 4i 25 S 4i 4.26 .
12 Fe 4i 26 S 4i 7.88 .
12 Fe 4i 27 S 4i 6.08 .
12 Fe 4i 28 S 4i 2.40 .
12 Fe 4i 29 S 4i 4.74 .
12 Fe 4i 30 S 4i 4.24 .
12 Fe 4i 31 S 4i 5.18 .
12 Fe 4i 32 S 4i 6.45 .
13 Fe 4i 14 Fe 4i 6.57 .
13 Fe 4i 15 Fe 4i 8.68 .
13 Fe 4i 16 Fe 4i 2.58 .
13 Fe 4i 17 Fe 4i 8.37 .
13 Fe 4i 18 Fe 4i 2.84 .
13 Fe 4i 19 Fe 4i 2.60 .
13 Fe 4i 20 Fe 4i 6.47 .
13 Fe 4i 21 Fe 4i 2.95 .
13 Fe 4i 22 Fe 4i 8.16 .
13 Fe 4i 23 Fe 4i 7.30 .
13 Fe 4i 24 Fe 4i 2.62 .
13 Fe 4i 25 S 4i 4.63 .
13 Fe 4i 26 S 4i 2.69 .
13 Fe 4i 27 S 4i 4.48 .
13 Fe 4i 28 S 4i 6.88 .
13 Fe 4i 29 S 4i 3.90 .
13 Fe 4i 30 S 4i 7.10 .
13 Fe 4i 31 S 4i 5.51 .
13 Fe 4i 32 S 4i 2.42 .
14 Fe 4i 15 Fe 4i 2.58 .
14 Fe 4i 16 Fe 4i 8.68 .
14 Fe 4i 17 Fe 4i 2.84 .
14 Fe 4i 18 Fe 4i 8.37 .
14 Fe 4i 19 Fe 4i 6.47 .
14 Fe 4i 20 Fe 4i 2.60 .
14 Fe 4i 21 Fe 4i 8.16 .
14 Fe 4i 22 Fe 4i 2.95 .
14 Fe 4i 23 Fe 4i 2.62 .
14 Fe 4i 24 Fe 4i 7.30 .
14 Fe 4i 25 S 4i 2.69 .
14 Fe 4i 26 S 4i 4.63 .
14 Fe 4i 27 S 4i 6.88 .
14 Fe 4i 28 S 4i 4.48 .
14 Fe 4i 29 S 4i 7.10 .
14 Fe 4i 30 S 4i 3.90 .
14 Fe 4i 31 S 4i 2.42 .
14 Fe 4i 32 S 4i 5.51 .
15 Fe 4i 16 Fe 4i 6.57 .
15 Fe 4i 17 Fe 4i 2.60 .
15 Fe 4i 18 Fe 4i 6.47 .
15 Fe 4i 19 Fe 4i 8.37 .
15 Fe 4i 20 Fe 4i 2.84 .
15 Fe 4i 21 Fe 4i 7.30 .
15 Fe 4i 22 Fe 4i 2.62 .
15 Fe 4i 23 Fe 4i 2.95 .
15 Fe 4i 24 Fe 4i 8.16 .
15 Fe 4i 25 S 4i 4.48 .
15 Fe 4i 26 S 4i 6.88 .
15 Fe 4i 27 S 4i 4.63 .
15 Fe 4i 28 S 4i 2.69 .
15 Fe 4i 29 S 4i 5.51 .
15 Fe 4i 30 S 4i 2.42 .
15 Fe 4i 31 S 4i 3.90 .
15 Fe 4i 32 S 4i 7.10 .
16 Fe 4i 17 Fe 4i 6.47 .
16 Fe 4i 18 Fe 4i 2.60 .
16 Fe 4i 19 Fe 4i 2.84 .
16 Fe 4i 20 Fe 4i 8.37 .
16 Fe 4i 21 Fe 4i 2.62 .
16 Fe 4i 22 Fe 4i 7.30 .
16 Fe 4i 23 Fe 4i 8.16 .
16 Fe 4i 24 Fe 4i 2.95 .
16 Fe 4i 25 S 4i 6.88 .
16 Fe 4i 26 S 4i 4.48 .
16 Fe 4i 27 S 4i 2.69 .
16 Fe 4i 28 S 4i 4.63 .
16 Fe 4i 29 S 4i 2.42 .
16 Fe 4i 30 S 4i 5.51 .
16 Fe 4i 31 S 4i 7.10 .
16 Fe 4i 32 S 4i 3.90 .
17 Fe 4i 18 Fe 4i 6.69 .
17 Fe 4i 19 Fe 4i 8.68 .
17 Fe 4i 20 Fe 4i 4.64 .
17 Fe 4i 21 Fe 4i 6.78 .
17 Fe 4i 22 Fe 4i 4.01 .
17 Fe 4i 23 Fe 4i 2.41 .
17 Fe 4i 24 Fe 4i 8.32 .
17 Fe 4i 25 S 4i 5.15 .
17 Fe 4i 26 S 4i 6.92 .
17 Fe 4i 27 S 4i 5.38 .
17 Fe 4i 28 S 4i 2.25 .
17 Fe 4i 29 S 4i 4.61 .
17 Fe 4i 30 S 4i 3.34 .
17 Fe 4i 31 S 4i 4.25 .
17 Fe 4i 32 S 4i 7.10 .
18 Fe 4i 19 Fe 4i 4.64 .
18 Fe 4i 20 Fe 4i 8.68 .
18 Fe 4i 21 Fe 4i 4.01 .
18 Fe 4i 22 Fe 4i 6.78 .
18 Fe 4i 23 Fe 4i 8.32 .
18 Fe 4i 24 Fe 4i 2.41 .
18 Fe 4i 25 S 4i 6.92 .
18 Fe 4i 26 S 4i 5.15 .
18 Fe 4i 27 S 4i 2.25 .
18 Fe 4i 28 S 4i 5.38 .
18 Fe 4i 29 S 4i 3.34 .
18 Fe 4i 30 S 4i 4.61 .
18 Fe 4i 31 S 4i 7.10 .
18 Fe 4i 32 S 4i 4.25 .
19 Fe 4i 20 Fe 4i 6.69 .
19 Fe 4i 21 Fe 4i 2.41 .
19 Fe 4i 22 Fe 4i 8.32 .
19 Fe 4i 23 Fe 4i 6.78 .
19 Fe 4i 24 Fe 4i 4.01 .
19 Fe 4i 25 S 4i 5.38 .
19 Fe 4i 26 S 4i 2.25 .
19 Fe 4i 27 S 4i 5.15 .
19 Fe 4i 28 S 4i 6.92 .
19 Fe 4i 29 S 4i 4.25 .
19 Fe 4i 30 S 4i 7.10 .
19 Fe 4i 31 S 4i 4.61 .
19 Fe 4i 32 S 4i 3.34 .
20 Fe 4i 21 Fe 4i 8.32 .
20 Fe 4i 22 Fe 4i 2.41 .
20 Fe 4i 23 Fe 4i 4.01 .
20 Fe 4i 24 Fe 4i 6.78 .
20 Fe 4i 25 S 4i 2.25 .
20 Fe 4i 26 S 4i 5.38 .
20 Fe 4i 27 S 4i 6.92 .
20 Fe 4i 28 S 4i 5.15 .
20 Fe 4i 29 S 4i 7.10 .
20 Fe 4i 30 S 4i 4.25 .
20 Fe 4i 31 S 4i 3.34 .
20 Fe 4i 32 S 4i 4.61 .
21 Fe 4i 22 Fe 4i 6.34 .
21 Fe 4i 23 Fe 4i 8.68 .
21 Fe 4i 24 Fe 4i 4.72 .
21 Fe 4i 25 S 4i 6.94 .
21 Fe 4i 26 S 4i 3.53 .
21 Fe 4i 27 S 4i 4.41 .
21 Fe 4i 28 S 4i 5.43 .
21 Fe 4i 29 S 4i 2.36 .
21 Fe 4i 30 S 4i 5.31 .
21 Fe 4i 31 S 4i 6.62 .
21 Fe 4i 32 S 4i 4.94 .
22 Fe 4i 23 Fe 4i 4.72 .
22 Fe 4i 24 Fe 4i 8.68 .
22 Fe 4i 25 S 4i 3.53 .
22 Fe 4i 26 S 4i 6.94 .
22 Fe 4i 27 S 4i 5.43 .
22 Fe 4i 28 S 4i 4.41 .
22 Fe 4i 29 S 4i 5.31 .
22 Fe 4i 30 S 4i 2.36 .
22 Fe 4i 31 S 4i 4.94 .
22 Fe 4i 32 S 4i 6.62 .
23 Fe 4i 24 Fe 4i 6.34 .
23 Fe 4i 25 S 4i 4.41 .
23 Fe 4i 26 S 4i 5.43 .
23 Fe 4i 27 S 4i 6.94 .
23 Fe 4i 28 S 4i 3.53 .
23 Fe 4i 29 S 4i 6.62 .
23 Fe 4i 30 S 4i 4.94 .
23 Fe 4i 31 S 4i 2.36 .
23 Fe 4i 32 S 4i 5.31 .
24 Fe 4i 25 S 4i 5.43 .
24 Fe 4i 26 S 4i 4.41 .
24 Fe 4i 27 S 4i 3.53 .
24 Fe 4i 28 S 4i 6.94 .
24 Fe 4i 29 S 4i 4.94 .
24 Fe 4i 30 S 4i 6.62 .
24 Fe 4i 31 S 4i 5.31 .
24 Fe 4i 32 S 4i 2.36 .
25 S 4i 26 S 4i 3.75 .
25 S 4i 27 S 4i 8.68 .
25 S 4i 28 S 4i 6.45 .
25 S 4i 29 S 4i 8.40 .
25 S 4i 30 S 4i 5.58 .
25 S 4i 31 S 4i 3.25 .
25 S 4i 32 S 4i 3.33 .
26 S 4i 27 S 4i 6.45 .
26 S 4i 28 S 4i 8.68 .
26 S 4i 29 S 4i 5.58 .
26 S 4i 30 S 4i 8.40 .
26 S 4i 31 S 4i 3.33 .
26 S 4i 32 S 4i 3.25 .
27 S 4i 28 S 4i 3.75 .
27 S 4i 29 S 4i 3.25 .
27 S 4i 30 S 4i 3.33 .
27 S 4i 31 S 4i 8.40 .
27 S 4i 32 S 4i 5.58 .
28 S 4i 29 S 4i 3.33 .
28 S 4i 30 S 4i 3.25 .
28 S 4i 31 S 4i 5.58 .
28 S 4i 32 S 4i 8.40 .
29 S 4i 30 S 4i 4.47 .
29 S 4i 31 S 4i 8.68 .
29 S 4i 32 S 4i 5.96 .
30 S 4i 31 S 4i 5.96 .
30 S 4i 32 S 4i 8.68 .
31 S 4i 32 S 4i 4.47 .
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: