Material:

Fe3S

ID:

MMD-765

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)

12.0542

b (Å)

3.9360

c (Å)

11.2592

α (deg.)

90.000

β (deg.)

57.245

γ (deg.)

90.000

Volume (Å3)

449.257

Density (g/cm3)

5.902

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-108.9 meV/atom

Formation energy above hull

145.5 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

53.35 μB/cell

Averaged magnetic moment

1.67 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

0.72 MJ/m3 (= 1.01 meV/cell)

Magnetic anisotropy constant, Kb-c

0.71 MJ/m3 (= 0.99 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.01 MJ/m3 (= -0.02 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.69

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4i 0.113210 0.000000 0.977070 2.48 . .
2 Fe 4i 0.886790 0.000000 0.022930 2.48 . .
3 Fe 4i 0.613210 0.500000 0.977070 2.48 . .
4 Fe 4i 0.386790 0.500000 0.022930 2.48 . .
5 Fe 4i 0.578350 0.000000 0.870300 2.21 . .
6 Fe 4i 0.421650 0.000000 0.129700 2.21 . .
7 Fe 4i 0.078350 0.500000 0.870300 2.21 . .
8 Fe 4i 0.921650 0.500000 0.129700 2.21 . .
9 Fe 4i 0.270200 0.000000 0.723500 1.49 . .
10 Fe 4i 0.729800 0.000000 0.276500 1.49 . .
11 Fe 4i 0.770200 0.500000 0.723500 1.49 . .
12 Fe 4i 0.229800 0.500000 0.276500 1.49 . .
13 Fe 4i 0.039790 0.000000 0.762260 2.45 . .
14 Fe 4i 0.960210 0.000000 0.237740 2.45 . .
15 Fe 4i 0.539790 0.500000 0.762260 2.45 . .
16 Fe 4i 0.460210 0.500000 0.237740 2.45 . .
17 Fe 4i 0.187770 0.000000 0.180560 2.32 . .
18 Fe 4i 0.812230 0.000000 0.819440 2.32 . .
19 Fe 4i 0.687770 0.500000 0.180560 2.32 . .
20 Fe 4i 0.312230 0.500000 0.819440 2.32 . .
21 Fe 4i 0.654740 0.000000 0.072040 2.06 . .
22 Fe 4i 0.345260 0.000000 0.927960 2.06 . .
23 Fe 4i 0.154740 0.500000 0.072040 2.06 . .
24 Fe 4i 0.845260 0.500000 0.927960 2.06 . .
25 S 4i 0.530540 0.000000 0.309800 -0.01 . .
26 S 4i 0.469460 0.000000 0.690200 -0.01 . .
27 S 4i 0.030540 0.500000 0.309800 -0.01 . .
28 S 4i 0.969460 0.500000 0.690200 -0.01 . .
29 S 4i 0.241590 0.000000 0.357640 0.03 . .
30 S 4i 0.758410 0.000000 0.642360 0.03 . .
31 S 4i 0.741590 0.500000 0.357640 0.03 . .
32 S 4i 0.258410 0.500000 0.642360 0.03 . .
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 2.49 .
1 Fe 4i 3 Fe 4i 6.34 .
1 Fe 4i 4 Fe 4i 4.11 .
1 Fe 4i 5 Fe 4i 5.06 .
1 Fe 4i 6 Fe 4i 4.87 .
1 Fe 4i 7 Fe 4i 2.46 .
1 Fe 4i 8 Fe 4i 2.80 .
1 Fe 4i 9 Fe 4i 2.43 .
1 Fe 4i 10 Fe 4i 3.98 .
1 Fe 4i 11 Fe 4i 6.47 .
1 Fe 4i 12 Fe 4i 4.73 .
1 Fe 4i 13 Fe 4i 2.99 .
1 Fe 4i 14 Fe 4i 2.48 .
1 Fe 4i 15 Fe 4i 4.77 .
1 Fe 4i 16 Fe 4i 6.58 .
1 Fe 4i 17 Fe 4i 2.88 .
1 Fe 4i 18 Fe 4i 4.82 .
1 Fe 4i 19 Fe 4i 4.77 .
1 Fe 4i 20 Fe 4i 2.86 .
1 Fe 4i 21 Fe 4i 5.03 .
1 Fe 4i 22 Fe 4i 2.54 .
1 Fe 4i 23 Fe 4i 2.42 .
1 Fe 4i 24 Fe 4i 4.07 .
1 Fe 4i 25 S 4i 5.91 .
1 Fe 4i 26 S 4i 3.72 .
1 Fe 4i 27 S 4i 3.86 .
1 Fe 4i 28 S 4i 4.83 .
1 Fe 4i 29 S 4i 5.28 .
1 Fe 4i 30 S 4i 6.30 .
1 Fe 4i 31 S 4i 4.64 .
1 Fe 4i 32 S 4i 3.74 .
2 Fe 4i 3 Fe 4i 4.11 .
2 Fe 4i 4 Fe 4i 6.34 .
2 Fe 4i 5 Fe 4i 4.87 .
2 Fe 4i 6 Fe 4i 5.06 .
2 Fe 4i 7 Fe 4i 2.80 .
2 Fe 4i 8 Fe 4i 2.46 .
2 Fe 4i 9 Fe 4i 3.98 .
2 Fe 4i 10 Fe 4i 2.43 .
2 Fe 4i 11 Fe 4i 4.73 .
2 Fe 4i 12 Fe 4i 6.47 .
2 Fe 4i 13 Fe 4i 2.48 .
2 Fe 4i 14 Fe 4i 2.99 .
2 Fe 4i 15 Fe 4i 6.58 .
2 Fe 4i 16 Fe 4i 4.77 .
2 Fe 4i 17 Fe 4i 4.82 .
2 Fe 4i 18 Fe 4i 2.88 .
2 Fe 4i 19 Fe 4i 2.86 .
2 Fe 4i 20 Fe 4i 4.77 .
2 Fe 4i 21 Fe 4i 2.54 .
2 Fe 4i 22 Fe 4i 5.03 .
2 Fe 4i 23 Fe 4i 4.07 .
2 Fe 4i 24 Fe 4i 2.42 .
2 Fe 4i 25 S 4i 3.72 .
2 Fe 4i 26 S 4i 5.91 .
2 Fe 4i 27 S 4i 4.83 .
2 Fe 4i 28 S 4i 3.86 .
2 Fe 4i 29 S 4i 6.30 .
2 Fe 4i 30 S 4i 5.28 .
2 Fe 4i 31 S 4i 3.74 .
2 Fe 4i 32 S 4i 4.64 .
3 Fe 4i 4 Fe 4i 2.49 .
3 Fe 4i 5 Fe 4i 2.46 .
3 Fe 4i 6 Fe 4i 2.80 .
3 Fe 4i 7 Fe 4i 5.06 .
3 Fe 4i 8 Fe 4i 4.87 .
3 Fe 4i 9 Fe 4i 6.47 .
3 Fe 4i 10 Fe 4i 4.73 .
3 Fe 4i 11 Fe 4i 2.43 .
3 Fe 4i 12 Fe 4i 3.98 .
3 Fe 4i 13 Fe 4i 4.77 .
3 Fe 4i 14 Fe 4i 6.58 .
3 Fe 4i 15 Fe 4i 2.99 .
3 Fe 4i 16 Fe 4i 2.48 .
3 Fe 4i 17 Fe 4i 4.77 .
3 Fe 4i 18 Fe 4i 2.86 .
3 Fe 4i 19 Fe 4i 2.88 .
3 Fe 4i 20 Fe 4i 4.82 .
3 Fe 4i 21 Fe 4i 2.42 .
3 Fe 4i 22 Fe 4i 4.07 .
3 Fe 4i 23 Fe 4i 5.03 .
3 Fe 4i 24 Fe 4i 2.54 .
3 Fe 4i 25 S 4i 3.86 .
3 Fe 4i 26 S 4i 4.83 .
3 Fe 4i 27 S 4i 5.91 .
3 Fe 4i 28 S 4i 3.72 .
3 Fe 4i 29 S 4i 4.64 .
3 Fe 4i 30 S 4i 3.74 .
3 Fe 4i 31 S 4i 5.28 .
3 Fe 4i 32 S 4i 6.30 .
4 Fe 4i 5 Fe 4i 2.80 .
4 Fe 4i 6 Fe 4i 2.46 .
4 Fe 4i 7 Fe 4i 4.87 .
4 Fe 4i 8 Fe 4i 5.06 .
4 Fe 4i 9 Fe 4i 4.73 .
4 Fe 4i 10 Fe 4i 6.47 .
4 Fe 4i 11 Fe 4i 3.98 .
4 Fe 4i 12 Fe 4i 2.43 .
4 Fe 4i 13 Fe 4i 6.58 .
4 Fe 4i 14 Fe 4i 4.77 .
4 Fe 4i 15 Fe 4i 2.48 .
4 Fe 4i 16 Fe 4i 2.99 .
4 Fe 4i 17 Fe 4i 2.86 .
4 Fe 4i 18 Fe 4i 4.77 .
4 Fe 4i 19 Fe 4i 4.82 .
4 Fe 4i 20 Fe 4i 2.88 .
4 Fe 4i 21 Fe 4i 4.07 .
4 Fe 4i 22 Fe 4i 2.42 .
4 Fe 4i 23 Fe 4i 2.54 .
4 Fe 4i 24 Fe 4i 5.03 .
4 Fe 4i 25 S 4i 4.83 .
4 Fe 4i 26 S 4i 3.86 .
4 Fe 4i 27 S 4i 3.72 .
4 Fe 4i 28 S 4i 5.91 .
4 Fe 4i 29 S 4i 3.74 .
4 Fe 4i 30 S 4i 4.64 .
4 Fe 4i 31 S 4i 6.30 .
4 Fe 4i 32 S 4i 5.28 .
5 Fe 4i 6 Fe 4i 2.48 .
5 Fe 4i 7 Fe 4i 6.34 .
5 Fe 4i 8 Fe 4i 6.53 .
5 Fe 4i 9 Fe 4i 4.81 .
5 Fe 4i 10 Fe 4i 5.77 .
5 Fe 4i 11 Fe 4i 2.80 .
5 Fe 4i 12 Fe 4i 4.65 .
5 Fe 4i 13 Fe 4i 5.01 .
5 Fe 4i 14 Fe 4i 6.04 .
5 Fe 4i 15 Fe 4i 2.49 .
5 Fe 4i 16 Fe 4i 4.08 .
5 Fe 4i 17 Fe 4i 4.07 .
5 Fe 4i 18 Fe 4i 2.56 .
5 Fe 4i 19 Fe 4i 4.78 .
5 Fe 4i 20 Fe 4i 4.06 .
5 Fe 4i 21 Fe 4i 2.88 .
5 Fe 4i 22 Fe 4i 2.52 .
5 Fe 4i 23 Fe 4i 4.75 .
5 Fe 4i 24 Fe 4i 4.11 .
5 Fe 4i 25 S 4i 4.66 .
5 Fe 4i 26 S 4i 2.95 .
5 Fe 4i 27 S 4i 6.02 .
5 Fe 4i 28 S 4i 4.46 .
5 Fe 4i 29 S 4i 4.74 .
5 Fe 4i 30 S 4i 2.30 .
5 Fe 4i 31 S 4i 5.36 .
5 Fe 4i 32 S 4i 6.00 .
6 Fe 4i 7 Fe 4i 6.53 .
6 Fe 4i 8 Fe 4i 6.34 .
6 Fe 4i 9 Fe 4i 5.77 .
6 Fe 4i 10 Fe 4i 4.81 .
6 Fe 4i 11 Fe 4i 4.65 .
6 Fe 4i 12 Fe 4i 2.80 .
6 Fe 4i 13 Fe 4i 6.04 .
6 Fe 4i 14 Fe 4i 5.01 .
6 Fe 4i 15 Fe 4i 4.08 .
6 Fe 4i 16 Fe 4i 2.49 .
6 Fe 4i 17 Fe 4i 2.56 .
6 Fe 4i 18 Fe 4i 4.07 .
6 Fe 4i 19 Fe 4i 4.06 .
6 Fe 4i 20 Fe 4i 4.78 .
6 Fe 4i 21 Fe 4i 2.52 .
6 Fe 4i 22 Fe 4i 2.88 .
6 Fe 4i 23 Fe 4i 4.11 .
6 Fe 4i 24 Fe 4i 4.75 .
6 Fe 4i 25 S 4i 2.95 .
6 Fe 4i 26 S 4i 4.66 .
6 Fe 4i 27 S 4i 4.46 .
6 Fe 4i 28 S 4i 6.02 .
6 Fe 4i 29 S 4i 2.30 .
6 Fe 4i 30 S 4i 4.74 .
6 Fe 4i 31 S 4i 6.00 .
6 Fe 4i 32 S 4i 5.36 .
7 Fe 4i 8 Fe 4i 2.48 .
7 Fe 4i 9 Fe 4i 2.80 .
7 Fe 4i 10 Fe 4i 4.65 .
7 Fe 4i 11 Fe 4i 4.81 .
7 Fe 4i 12 Fe 4i 5.77 .
7 Fe 4i 13 Fe 4i 2.49 .
7 Fe 4i 14 Fe 4i 4.08 .
7 Fe 4i 15 Fe 4i 5.01 .
7 Fe 4i 16 Fe 4i 6.04 .
7 Fe 4i 17 Fe 4i 4.78 .
7 Fe 4i 18 Fe 4i 4.06 .
7 Fe 4i 19 Fe 4i 4.07 .
7 Fe 4i 20 Fe 4i 2.56 .
7 Fe 4i 21 Fe 4i 4.75 .
7 Fe 4i 22 Fe 4i 4.11 .
7 Fe 4i 23 Fe 4i 2.88 .
7 Fe 4i 24 Fe 4i 2.52 .
7 Fe 4i 25 S 4i 6.02 .
7 Fe 4i 26 S 4i 4.46 .
7 Fe 4i 27 S 4i 4.66 .
7 Fe 4i 28 S 4i 2.95 .
7 Fe 4i 29 S 4i 5.36 .
7 Fe 4i 30 S 4i 6.00 .
7 Fe 4i 31 S 4i 4.74 .
7 Fe 4i 32 S 4i 2.30 .
8 Fe 4i 9 Fe 4i 4.65 .
8 Fe 4i 10 Fe 4i 2.80 .
8 Fe 4i 11 Fe 4i 5.77 .
8 Fe 4i 12 Fe 4i 4.81 .
8 Fe 4i 13 Fe 4i 4.08 .
8 Fe 4i 14 Fe 4i 2.49 .
8 Fe 4i 15 Fe 4i 6.04 .
8 Fe 4i 16 Fe 4i 5.01 .
8 Fe 4i 17 Fe 4i 4.06 .
8 Fe 4i 18 Fe 4i 4.78 .
8 Fe 4i 19 Fe 4i 2.56 .
8 Fe 4i 20 Fe 4i 4.07 .
8 Fe 4i 21 Fe 4i 4.11 .
8 Fe 4i 22 Fe 4i 4.75 .
8 Fe 4i 23 Fe 4i 2.52 .
8 Fe 4i 24 Fe 4i 2.88 .
8 Fe 4i 25 S 4i 4.46 .
8 Fe 4i 26 S 4i 6.02 .
8 Fe 4i 27 S 4i 2.95 .
8 Fe 4i 28 S 4i 4.66 .
8 Fe 4i 29 S 4i 6.00 .
8 Fe 4i 30 S 4i 5.36 .
8 Fe 4i 31 S 4i 2.30 .
8 Fe 4i 32 S 4i 4.74 .
9 Fe 4i 10 Fe 4i 5.08 .
9 Fe 4i 11 Fe 4i 6.34 .
9 Fe 4i 12 Fe 4i 5.66 .
9 Fe 4i 13 Fe 4i 2.57 .
9 Fe 4i 14 Fe 4i 4.91 .
9 Fe 4i 15 Fe 4i 4.02 .
9 Fe 4i 16 Fe 4i 5.05 .
9 Fe 4i 17 Fe 4i 4.68 .
9 Fe 4i 18 Fe 4i 5.02 .
9 Fe 4i 19 Fe 4i 5.77 .
9 Fe 4i 20 Fe 4i 2.43 .
9 Fe 4i 21 Fe 4i 6.20 .
9 Fe 4i 22 Fe 4i 2.89 .
9 Fe 4i 23 Fe 4i 3.91 .
9 Fe 4i 24 Fe 4i 4.76 .
9 Fe 4i 25 S 4i 3.97 .
9 Fe 4i 26 S 4i 2.22 .
9 Fe 4i 27 S 4i 5.93 .
9 Fe 4i 28 S 4i 4.32 .
9 Fe 4i 29 S 4i 4.32 .
9 Fe 4i 30 S 4i 5.45 .
9 Fe 4i 31 S 4i 5.27 .
9 Fe 4i 32 S 4i 2.21 .
10 Fe 4i 11 Fe 4i 5.66 .
10 Fe 4i 12 Fe 4i 6.34 .
10 Fe 4i 13 Fe 4i 4.91 .
10 Fe 4i 14 Fe 4i 2.57 .
10 Fe 4i 15 Fe 4i 5.05 .
10 Fe 4i 16 Fe 4i 4.02 .
10 Fe 4i 17 Fe 4i 5.02 .
10 Fe 4i 18 Fe 4i 4.68 .
10 Fe 4i 19 Fe 4i 2.43 .
10 Fe 4i 20 Fe 4i 5.77 .
10 Fe 4i 21 Fe 4i 2.89 .
10 Fe 4i 22 Fe 4i 6.20 .
10 Fe 4i 23 Fe 4i 4.76 .
10 Fe 4i 24 Fe 4i 3.91 .
10 Fe 4i 25 S 4i 2.22 .
10 Fe 4i 26 S 4i 3.97 .
10 Fe 4i 27 S 4i 4.32 .
10 Fe 4i 28 S 4i 5.93 .
10 Fe 4i 29 S 4i 5.45 .
10 Fe 4i 30 S 4i 4.32 .
10 Fe 4i 31 S 4i 2.21 .
10 Fe 4i 32 S 4i 5.27 .
11 Fe 4i 12 Fe 4i 5.08 .
11 Fe 4i 13 Fe 4i 4.02 .
11 Fe 4i 14 Fe 4i 5.05 .
11 Fe 4i 15 Fe 4i 2.57 .
11 Fe 4i 16 Fe 4i 4.91 .
11 Fe 4i 17 Fe 4i 5.77 .
11 Fe 4i 18 Fe 4i 2.43 .
11 Fe 4i 19 Fe 4i 4.68 .
11 Fe 4i 20 Fe 4i 5.02 .
11 Fe 4i 21 Fe 4i 3.91 .
11 Fe 4i 22 Fe 4i 4.76 .
11 Fe 4i 23 Fe 4i 6.20 .
11 Fe 4i 24 Fe 4i 2.89 .
11 Fe 4i 25 S 4i 5.93 .
11 Fe 4i 26 S 4i 4.32 .
11 Fe 4i 27 S 4i 3.97 .
11 Fe 4i 28 S 4i 2.22 .
11 Fe 4i 29 S 4i 5.27 .
11 Fe 4i 30 S 4i 2.21 .
11 Fe 4i 31 S 4i 4.32 .
11 Fe 4i 32 S 4i 5.45 .
12 Fe 4i 13 Fe 4i 5.05 .
12 Fe 4i 14 Fe 4i 4.02 .
12 Fe 4i 15 Fe 4i 4.91 .
12 Fe 4i 16 Fe 4i 2.57 .
12 Fe 4i 17 Fe 4i 2.43 .
12 Fe 4i 18 Fe 4i 5.77 .
12 Fe 4i 19 Fe 4i 5.02 .
12 Fe 4i 20 Fe 4i 4.68 .
12 Fe 4i 21 Fe 4i 4.76 .
12 Fe 4i 22 Fe 4i 3.91 .
12 Fe 4i 23 Fe 4i 2.89 .
12 Fe 4i 24 Fe 4i 6.20 .
12 Fe 4i 25 S 4i 4.32 .
12 Fe 4i 26 S 4i 5.93 .
12 Fe 4i 27 S 4i 2.22 .
12 Fe 4i 28 S 4i 3.97 .
12 Fe 4i 29 S 4i 2.21 .
12 Fe 4i 30 S 4i 5.27 .
12 Fe 4i 31 S 4i 5.45 .
12 Fe 4i 32 S 4i 4.32 .
13 Fe 4i 14 Fe 4i 4.90 .
13 Fe 4i 15 Fe 4i 6.34 .
13 Fe 4i 16 Fe 4i 5.66 .
13 Fe 4i 17 Fe 4i 5.78 .
13 Fe 4i 18 Fe 4i 2.46 .
13 Fe 4i 19 Fe 4i 4.74 .
13 Fe 4i 20 Fe 4i 4.17 .
13 Fe 4i 21 Fe 4i 4.02 .
13 Fe 4i 22 Fe 4i 4.95 .
13 Fe 4i 23 Fe 4i 4.82 .
13 Fe 4i 24 Fe 4i 2.85 .
13 Fe 4i 25 S 4i 5.32 .
13 Fe 4i 26 S 4i 4.79 .
13 Fe 4i 27 S 4i 5.52 .
13 Fe 4i 28 S 4i 2.45 .
13 Fe 4i 29 S 4i 3.83 .
13 Fe 4i 30 S 4i 4.28 .
13 Fe 4i 31 S 4i 5.97 .
13 Fe 4i 32 S 4i 2.96 .
14 Fe 4i 15 Fe 4i 5.66 .
14 Fe 4i 16 Fe 4i 6.34 .
14 Fe 4i 17 Fe 4i 2.46 .
14 Fe 4i 18 Fe 4i 5.78 .
14 Fe 4i 19 Fe 4i 4.17 .
14 Fe 4i 20 Fe 4i 4.74 .
14 Fe 4i 21 Fe 4i 4.95 .
14 Fe 4i 22 Fe 4i 4.02 .
14 Fe 4i 23 Fe 4i 2.85 .
14 Fe 4i 24 Fe 4i 4.82 .
14 Fe 4i 25 S 4i 4.79 .
14 Fe 4i 26 S 4i 5.32 .
14 Fe 4i 27 S 4i 2.45 .
14 Fe 4i 28 S 4i 5.52 .
14 Fe 4i 29 S 4i 4.28 .
14 Fe 4i 30 S 4i 3.83 .
14 Fe 4i 31 S 4i 2.96 .
14 Fe 4i 32 S 4i 5.97 .
15 Fe 4i 16 Fe 4i 4.90 .
15 Fe 4i 17 Fe 4i 4.74 .
15 Fe 4i 18 Fe 4i 4.17 .
15 Fe 4i 19 Fe 4i 5.78 .
15 Fe 4i 20 Fe 4i 2.46 .
15 Fe 4i 21 Fe 4i 4.82 .
15 Fe 4i 22 Fe 4i 2.85 .
15 Fe 4i 23 Fe 4i 4.02 .
15 Fe 4i 24 Fe 4i 4.95 .
15 Fe 4i 25 S 4i 5.52 .
15 Fe 4i 26 S 4i 2.45 .
15 Fe 4i 27 S 4i 5.32 .
15 Fe 4i 28 S 4i 4.79 .
15 Fe 4i 29 S 4i 5.97 .
15 Fe 4i 30 S 4i 2.96 .
15 Fe 4i 31 S 4i 3.83 .
15 Fe 4i 32 S 4i 4.28 .
16 Fe 4i 17 Fe 4i 4.17 .
16 Fe 4i 18 Fe 4i 4.74 .
16 Fe 4i 19 Fe 4i 2.46 .
16 Fe 4i 20 Fe 4i 5.78 .
16 Fe 4i 21 Fe 4i 2.85 .
16 Fe 4i 22 Fe 4i 4.82 .
16 Fe 4i 23 Fe 4i 4.95 .
16 Fe 4i 24 Fe 4i 4.02 .
16 Fe 4i 25 S 4i 2.45 .
16 Fe 4i 26 S 4i 5.52 .
16 Fe 4i 27 S 4i 4.79 .
16 Fe 4i 28 S 4i 5.32 .
16 Fe 4i 29 S 4i 2.96 .
16 Fe 4i 30 S 4i 5.97 .
16 Fe 4i 31 S 4i 4.28 .
16 Fe 4i 32 S 4i 3.83 .
17 Fe 4i 18 Fe 4i 6.08 .
17 Fe 4i 19 Fe 4i 6.34 .
17 Fe 4i 20 Fe 4i 4.01 .
17 Fe 4i 21 Fe 4i 5.07 .
17 Fe 4i 22 Fe 4i 2.42 .
17 Fe 4i 23 Fe 4i 2.46 .
17 Fe 4i 24 Fe 4i 6.46 .
17 Fe 4i 25 S 4i 5.07 .
17 Fe 4i 26 S 4i 4.66 .
17 Fe 4i 27 S 4i 2.57 .
17 Fe 4i 28 S 4i 5.23 .
17 Fe 4i 29 S 4i 2.41 .
17 Fe 4i 30 S 4i 4.97 .
17 Fe 4i 31 S 4i 5.02 .
17 Fe 4i 32 S 4i 5.98 .
18 Fe 4i 19 Fe 4i 4.01 .
18 Fe 4i 20 Fe 4i 6.34 .
18 Fe 4i 21 Fe 4i 2.42 .
18 Fe 4i 22 Fe 4i 5.07 .
18 Fe 4i 23 Fe 4i 6.46 .
18 Fe 4i 24 Fe 4i 2.46 .
18 Fe 4i 25 S 4i 4.66 .
18 Fe 4i 26 S 4i 5.07 .
18 Fe 4i 27 S 4i 5.23 .
18 Fe 4i 28 S 4i 2.57 .
18 Fe 4i 29 S 4i 4.97 .
18 Fe 4i 30 S 4i 2.41 .
18 Fe 4i 31 S 4i 5.98 .
18 Fe 4i 32 S 4i 5.02 .
19 Fe 4i 20 Fe 4i 6.08 .
19 Fe 4i 21 Fe 4i 2.46 .
19 Fe 4i 22 Fe 4i 6.46 .
19 Fe 4i 23 Fe 4i 5.07 .
19 Fe 4i 24 Fe 4i 2.42 .
19 Fe 4i 25 S 4i 2.57 .
19 Fe 4i 26 S 4i 5.23 .
19 Fe 4i 27 S 4i 5.07 .
19 Fe 4i 28 S 4i 4.66 .
19 Fe 4i 29 S 4i 5.02 .
19 Fe 4i 30 S 4i 5.98 .
19 Fe 4i 31 S 4i 2.41 .
19 Fe 4i 32 S 4i 4.97 .
20 Fe 4i 21 Fe 4i 6.46 .
20 Fe 4i 22 Fe 4i 2.46 .
20 Fe 4i 23 Fe 4i 2.42 .
20 Fe 4i 24 Fe 4i 5.07 .
20 Fe 4i 25 S 4i 5.23 .
20 Fe 4i 26 S 4i 2.57 .
20 Fe 4i 27 S 4i 4.66 .
20 Fe 4i 28 S 4i 5.07 .
20 Fe 4i 29 S 4i 5.98 .
20 Fe 4i 30 S 4i 5.02 .
20 Fe 4i 31 S 4i 4.97 .
20 Fe 4i 32 S 4i 2.41 .
21 Fe 4i 22 Fe 4i 4.81 .
21 Fe 4i 23 Fe 4i 6.34 .
21 Fe 4i 24 Fe 4i 2.78 .
21 Fe 4i 25 S 4i 2.25 .
21 Fe 4i 26 S 4i 5.82 .
21 Fe 4i 27 S 4i 6.68 .
21 Fe 4i 28 S 4i 4.37 .
21 Fe 4i 29 S 4i 4.22 .
21 Fe 4i 30 S 4i 4.29 .
21 Fe 4i 31 S 4i 4.35 .
21 Fe 4i 32 S 4i 5.89 .
22 Fe 4i 23 Fe 4i 2.78 .
22 Fe 4i 24 Fe 4i 6.34 .
22 Fe 4i 25 S 4i 5.82 .
22 Fe 4i 26 S 4i 2.25 .
22 Fe 4i 27 S 4i 4.37 .
22 Fe 4i 28 S 4i 6.68 .
22 Fe 4i 29 S 4i 4.29 .
22 Fe 4i 30 S 4i 4.22 .
22 Fe 4i 31 S 4i 5.89 .
22 Fe 4i 32 S 4i 4.35 .
23 Fe 4i 24 Fe 4i 4.81 .
23 Fe 4i 25 S 4i 6.68 .
23 Fe 4i 26 S 4i 4.37 .
23 Fe 4i 27 S 4i 2.25 .
23 Fe 4i 28 S 4i 5.82 .
23 Fe 4i 29 S 4i 4.35 .
23 Fe 4i 30 S 4i 5.89 .
23 Fe 4i 31 S 4i 4.22 .
23 Fe 4i 32 S 4i 4.29 .
24 Fe 4i 25 S 4i 4.37 .
24 Fe 4i 26 S 4i 6.68 .
24 Fe 4i 27 S 4i 5.82 .
24 Fe 4i 28 S 4i 2.25 .
24 Fe 4i 29 S 4i 5.89 .
24 Fe 4i 30 S 4i 4.35 .
24 Fe 4i 31 S 4i 4.29 .
24 Fe 4i 32 S 4i 4.22 .
25 S 4i 26 S 4i 3.93 .
25 S 4i 27 S 4i 6.34 .
25 S 4i 28 S 4i 6.05 .
25 S 4i 29 S 4i 3.22 .
25 S 4i 30 S 4i 5.72 .
25 S 4i 31 S 4i 3.48 .
25 S 4i 32 S 4i 3.92 .
26 S 4i 27 S 4i 6.05 .
26 S 4i 28 S 4i 6.34 .
26 S 4i 29 S 4i 5.72 .
26 S 4i 30 S 4i 3.22 .
26 S 4i 31 S 4i 3.92 .
26 S 4i 32 S 4i 3.48 .
27 S 4i 28 S 4i 3.93 .
27 S 4i 29 S 4i 3.48 .
27 S 4i 30 S 4i 3.92 .
27 S 4i 31 S 4i 3.22 .
27 S 4i 32 S 4i 5.72 .
28 S 4i 29 S 4i 3.92 .
28 S 4i 30 S 4i 3.48 .
28 S 4i 31 S 4i 5.72 .
28 S 4i 32 S 4i 3.22 .
29 S 4i 30 S 4i 4.90 .
29 S 4i 31 S 4i 6.34 .
29 S 4i 32 S 4i 3.86 .
30 S 4i 31 S 4i 3.86 .
30 S 4i 32 S 4i 6.34 .
31 S 4i 32 S 4i 4.90 .
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: