Material:

Mn4FeS5

ID:

MMD-2578

Explore database:

Compounds with the same formula: Mn4FeS5 (2 entries found)
Compounds with the same elements: Mn-Fe-S (2 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

trigonal

Space group number

166

Hermann-Mauguin

R-3m

Hall

-R 3 2"

Point group

-3m

Structure data:

Normalized formula

Mn4FeS5

The number of formula units per unit cell

3

The total number of atoms per unit cell

30

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

3.5868

b (Å)

3.5868

c (Å)

43.8735

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

488.828

Density (g/cm3)

4.442

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-390.9 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Mn4FeS5

2 entries found

Compounds with the same elements: Mn-Fe-S

2 entries found

Binary compounds in Mn-Fe system

6 entries found

Binary compounds in Mn-S system

12 entries found

Binary compounds in Fe-S system

45 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

62.61 μB/cell

Averaged magnetic moment

2.09 μB/atom

Magnetic polarization, Js = μ0Ms

1.49 T (= 1185.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.25 MJ/m3 (= 0.75 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.36

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 6c 0.333333 0.666667 0.268188 3.98 . .
2 Mn 6c 0.000000 0.000000 0.199865 3.91 . .
3 Mn 6c 0.666667 0.333333 0.133468 3.91 . .
4 Mn 6c 0.333333 0.666667 0.065145 3.98 . .
5 Mn 6c 0.000000 0.000000 0.601521 3.98 . .
6 Mn 6c 0.666667 0.333333 0.533198 3.91 . .
7 Mn 6c 0.333333 0.666667 0.466802 3.91 . .
8 Mn 6c 0.000000 0.000000 0.398479 3.98 . .
9 Mn 6c 0.666667 0.333333 0.934855 3.98 . .
10 Mn 6c 0.333333 0.666667 0.866532 3.91 . .
11 Mn 6c 0.000000 0.000000 0.800135 3.91 . .
12 Mn 6c 0.666667 0.333333 0.731812 3.98 . .
13 Fe 3a 0.000000 0.000000 0.000000 3.04 . .
14 Fe 3a 0.666667 0.333333 0.333333 3.04 . .
15 Fe 3a 0.333333 0.666667 0.666667 3.04 . .
16 S 6c 0.666667 0.333333 0.032225 0.12 . .
17 S 6c 0.333333 0.666667 0.166667 0.10 . .
18 S 6c 0.000000 0.000000 0.099897 0.10 . .
19 S 6c 0.000000 0.000000 0.301108 0.12 . .
20 S 6c 0.666667 0.333333 0.233436 0.10 . .
21 S 6c 0.333333 0.666667 0.365558 0.12 . .
22 S 3b 0.000000 0.000000 0.500000 0.10 . .
23 S 3b 0.666667 0.333333 0.433231 0.10 . .
24 S 3b 0.666667 0.333333 0.634442 0.12 . .
25 S 6c 0.333333 0.666667 0.566769 0.10 . .
26 S 6c 0.000000 0.000000 0.698892 0.12 . .
27 S 6c 0.666667 0.333333 0.833333 0.10 . .
28 S 6c 0.333333 0.666667 0.766564 0.10 . .
29 S 6c 0.333333 0.666667 0.967775 0.12 . .
30 S 6c 0.000000 0.000000 0.900103 0.10 . .
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 Mn 6c 2 Mn 6c 3.64 .
1 Mn 6c 3 Mn 6c 6.26 .
1 Mn 6c 4 Mn 6c 8.91 .
1 Mn 6c 5 Mn 6c 14.77 .
1 Mn 6c 6 Mn 6c 11.81 .
1 Mn 6c 7 Mn 6c 8.71 .
1 Mn 6c 8 Mn 6c 6.08 .
1 Mn 6c 9 Mn 6c 14.77 .
1 Mn 6c 10 Mn 6c 17.62 .
1 Mn 6c 11 Mn 6c 20.64 .
1 Mn 6c 12 Mn 6c 20.45 .
1 Mn 6c 13 Fe 3a 11.95 .
1 Mn 6c 14 Fe 3a 3.53 .
1 Mn 6c 15 Fe 3a 17.48 .
1 Mn 6c 16 S 6c 10.56 .
1 Mn 6c 17 S 6c 4.45 .
1 Mn 6c 18 S 6c 7.67 .
1 Mn 6c 19 S 6c 2.52 .
1 Mn 6c 20 S 6c 2.57 .
1 Mn 6c 21 S 6c 4.27 .
1 Mn 6c 22 S 3b 10.38 .
1 Mn 6c 23 S 3b 7.53 .
1 Mn 6c 24 S 3b 16.20 .
1 Mn 6c 25 S 6c 13.10 .
1 Mn 6c 26 S 6c 19.01 .
1 Mn 6c 27 S 6c 19.19 .
1 Mn 6c 28 S 6c 21.87 .
1 Mn 6c 29 S 6c 13.18 .
1 Mn 6c 30 S 6c 16.28 .
2 Mn 6c 3 Mn 6c 3.57 .
2 Mn 6c 4 Mn 6c 6.26 .
2 Mn 6c 5 Mn 6c 17.62 .
2 Mn 6c 6 Mn 6c 14.77 .
2 Mn 6c 7 Mn 6c 11.89 .
2 Mn 6c 8 Mn 6c 8.71 .
2 Mn 6c 9 Mn 6c 11.81 .
2 Mn 6c 10 Mn 6c 14.77 .
2 Mn 6c 11 Mn 6c 17.54 .
2 Mn 6c 12 Mn 6c 20.64 .
2 Mn 6c 13 Fe 3a 8.77 .
2 Mn 6c 14 Fe 3a 6.21 .
2 Mn 6c 15 Fe 3a 20.58 .
2 Mn 6c 16 S 6c 7.64 .
2 Mn 6c 17 S 6c 2.53 .
2 Mn 6c 18 S 6c 4.39 .
2 Mn 6c 19 S 6c 4.44 .
2 Mn 6c 20 S 6c 2.54 .
2 Mn 6c 21 S 6c 7.56 .
2 Mn 6c 22 S 3b 13.17 .
2 Mn 6c 23 S 3b 10.45 .
2 Mn 6c 24 S 3b 19.18 .
2 Mn 6c 25 S 6c 16.23 .
2 Mn 6c 26 S 6c 21.89 .
2 Mn 6c 27 S 6c 16.21 .
2 Mn 6c 28 S 6c 19.12 .
2 Mn 6c 29 S 6c 10.39 .
2 Mn 6c 30 S 6c 13.15 .
3 Mn 6c 4 Mn 6c 3.64 .
3 Mn 6c 5 Mn 6c 20.64 .
3 Mn 6c 6 Mn 6c 17.54 .
3 Mn 6c 7 Mn 6c 14.77 .
3 Mn 6c 8 Mn 6c 11.81 .
3 Mn 6c 9 Mn 6c 8.71 .
3 Mn 6c 10 Mn 6c 11.89 .
3 Mn 6c 11 Mn 6c 14.77 .
3 Mn 6c 12 Mn 6c 17.62 .
3 Mn 6c 13 Fe 3a 6.21 .
3 Mn 6c 14 Fe 3a 8.77 .
3 Mn 6c 15 Fe 3a 20.58 .
3 Mn 6c 16 S 6c 4.44 .
3 Mn 6c 17 S 6c 2.53 .
3 Mn 6c 18 S 6c 2.54 .
3 Mn 6c 19 S 6c 7.64 .
3 Mn 6c 20 S 6c 4.39 .
3 Mn 6c 21 S 6c 10.39 .
3 Mn 6c 22 S 3b 16.21 .
3 Mn 6c 23 S 3b 13.15 .
3 Mn 6c 24 S 3b 21.89 .
3 Mn 6c 25 S 6c 19.12 .
3 Mn 6c 26 S 6c 19.18 .
3 Mn 6c 27 S 6c 13.17 .
3 Mn 6c 28 S 6c 16.23 .
3 Mn 6c 29 S 6c 7.56 .
3 Mn 6c 30 S 6c 10.45 .
4 Mn 6c 5 Mn 6c 20.45 .
4 Mn 6c 6 Mn 6c 20.64 .
4 Mn 6c 7 Mn 6c 17.62 .
4 Mn 6c 8 Mn 6c 14.77 .
4 Mn 6c 9 Mn 6c 6.08 .
4 Mn 6c 10 Mn 6c 8.71 .
4 Mn 6c 11 Mn 6c 11.81 .
4 Mn 6c 12 Mn 6c 14.77 .
4 Mn 6c 13 Fe 3a 3.53 .
4 Mn 6c 14 Fe 3a 11.95 .
4 Mn 6c 15 Fe 3a 17.48 .
4 Mn 6c 16 S 6c 2.52 .
4 Mn 6c 17 S 6c 4.45 .
4 Mn 6c 18 S 6c 2.57 .
4 Mn 6c 19 S 6c 10.56 .
4 Mn 6c 20 S 6c 7.67 .
4 Mn 6c 21 S 6c 13.18 .
4 Mn 6c 22 S 3b 19.19 .
4 Mn 6c 23 S 3b 16.28 .
4 Mn 6c 24 S 3b 19.01 .
4 Mn 6c 25 S 6c 21.87 .
4 Mn 6c 26 S 6c 16.20 .
4 Mn 6c 27 S 6c 10.38 .
4 Mn 6c 28 S 6c 13.10 .
4 Mn 6c 29 S 6c 4.27 .
4 Mn 6c 30 S 6c 7.53 .
5 Mn 6c 6 Mn 6c 3.64 .
5 Mn 6c 7 Mn 6c 6.26 .
5 Mn 6c 8 Mn 6c 8.91 .
5 Mn 6c 9 Mn 6c 14.77 .
5 Mn 6c 10 Mn 6c 11.81 .
5 Mn 6c 11 Mn 6c 8.71 .
5 Mn 6c 12 Mn 6c 6.08 .
5 Mn 6c 13 Fe 3a 17.48 .
5 Mn 6c 14 Fe 3a 11.95 .
5 Mn 6c 15 Fe 3a 3.53 .
5 Mn 6c 16 S 6c 19.01 .
5 Mn 6c 17 S 6c 19.19 .
5 Mn 6c 18 S 6c 21.87 .
5 Mn 6c 19 S 6c 13.18 .
5 Mn 6c 20 S 6c 16.28 .
5 Mn 6c 21 S 6c 10.56 .
5 Mn 6c 22 S 3b 4.45 .
5 Mn 6c 23 S 3b 7.67 .
5 Mn 6c 24 S 3b 2.52 .
5 Mn 6c 25 S 6c 2.57 .
5 Mn 6c 26 S 6c 4.27 .
5 Mn 6c 27 S 6c 10.38 .
5 Mn 6c 28 S 6c 7.53 .
5 Mn 6c 29 S 6c 16.20 .
5 Mn 6c 30 S 6c 13.10 .
6 Mn 6c 7 Mn 6c 3.57 .
6 Mn 6c 8 Mn 6c 6.26 .
6 Mn 6c 9 Mn 6c 17.62 .
6 Mn 6c 10 Mn 6c 14.77 .
6 Mn 6c 11 Mn 6c 11.89 .
6 Mn 6c 12 Mn 6c 8.71 .
6 Mn 6c 13 Fe 3a 20.58 .
6 Mn 6c 14 Fe 3a 8.77 .
6 Mn 6c 15 Fe 3a 6.21 .
6 Mn 6c 16 S 6c 21.89 .
6 Mn 6c 17 S 6c 16.21 .
6 Mn 6c 18 S 6c 19.12 .
6 Mn 6c 19 S 6c 10.39 .
6 Mn 6c 20 S 6c 13.15 .
6 Mn 6c 21 S 6c 7.64 .
6 Mn 6c 22 S 3b 2.53 .
6 Mn 6c 23 S 3b 4.39 .
6 Mn 6c 24 S 3b 4.44 .
6 Mn 6c 25 S 6c 2.54 .
6 Mn 6c 26 S 6c 7.56 .
6 Mn 6c 27 S 6c 13.17 .
6 Mn 6c 28 S 6c 10.45 .
6 Mn 6c 29 S 6c 19.18 .
6 Mn 6c 30 S 6c 16.23 .
7 Mn 6c 8 Mn 6c 3.64 .
7 Mn 6c 9 Mn 6c 20.64 .
7 Mn 6c 10 Mn 6c 17.54 .
7 Mn 6c 11 Mn 6c 14.77 .
7 Mn 6c 12 Mn 6c 11.81 .
7 Mn 6c 13 Fe 3a 20.58 .
7 Mn 6c 14 Fe 3a 6.21 .
7 Mn 6c 15 Fe 3a 8.77 .
7 Mn 6c 16 S 6c 19.18 .
7 Mn 6c 17 S 6c 13.17 .
7 Mn 6c 18 S 6c 16.23 .
7 Mn 6c 19 S 6c 7.56 .
7 Mn 6c 20 S 6c 10.45 .
7 Mn 6c 21 S 6c 4.44 .
7 Mn 6c 22 S 3b 2.53 .
7 Mn 6c 23 S 3b 2.54 .
7 Mn 6c 24 S 3b 7.64 .
7 Mn 6c 25 S 6c 4.39 .
7 Mn 6c 26 S 6c 10.39 .
7 Mn 6c 27 S 6c 16.21 .
7 Mn 6c 28 S 6c 13.15 .
7 Mn 6c 29 S 6c 21.89 .
7 Mn 6c 30 S 6c 19.12 .
8 Mn 6c 9 Mn 6c 20.45 .
8 Mn 6c 10 Mn 6c 20.64 .
8 Mn 6c 11 Mn 6c 17.62 .
8 Mn 6c 12 Mn 6c 14.77 .
8 Mn 6c 13 Fe 3a 17.48 .
8 Mn 6c 14 Fe 3a 3.53 .
8 Mn 6c 15 Fe 3a 11.95 .
8 Mn 6c 16 S 6c 16.20 .
8 Mn 6c 17 S 6c 10.38 .
8 Mn 6c 18 S 6c 13.10 .
8 Mn 6c 19 S 6c 4.27 .
8 Mn 6c 20 S 6c 7.53 .
8 Mn 6c 21 S 6c 2.52 .
8 Mn 6c 22 S 3b 4.45 .
8 Mn 6c 23 S 3b 2.57 .
8 Mn 6c 24 S 3b 10.56 .
8 Mn 6c 25 S 6c 7.67 .
8 Mn 6c 26 S 6c 13.18 .
8 Mn 6c 27 S 6c 19.19 .
8 Mn 6c 28 S 6c 16.28 .
8 Mn 6c 29 S 6c 19.01 .
8 Mn 6c 30 S 6c 21.87 .
9 Mn 6c 10 Mn 6c 3.64 .
9 Mn 6c 11 Mn 6c 6.26 .
9 Mn 6c 12 Mn 6c 8.91 .
9 Mn 6c 13 Fe 3a 3.53 .
9 Mn 6c 14 Fe 3a 17.48 .
9 Mn 6c 15 Fe 3a 11.95 .
9 Mn 6c 16 S 6c 4.27 .
9 Mn 6c 17 S 6c 10.38 .
9 Mn 6c 18 S 6c 7.53 .
9 Mn 6c 19 S 6c 16.20 .
9 Mn 6c 20 S 6c 13.10 .
9 Mn 6c 21 S 6c 19.01 .
9 Mn 6c 22 S 3b 19.19 .
9 Mn 6c 23 S 3b 21.87 .
9 Mn 6c 24 S 3b 13.18 .
9 Mn 6c 25 S 6c 16.28 .
9 Mn 6c 26 S 6c 10.56 .
9 Mn 6c 27 S 6c 4.45 .
9 Mn 6c 28 S 6c 7.67 .
9 Mn 6c 29 S 6c 2.52 .
9 Mn 6c 30 S 6c 2.57 .
10 Mn 6c 11 Mn 6c 3.57 .
10 Mn 6c 12 Mn 6c 6.26 .
10 Mn 6c 13 Fe 3a 6.21 .
10 Mn 6c 14 Fe 3a 20.58 .
10 Mn 6c 15 Fe 3a 8.77 .
10 Mn 6c 16 S 6c 7.56 .
10 Mn 6c 17 S 6c 13.17 .
10 Mn 6c 18 S 6c 10.45 .
10 Mn 6c 19 S 6c 19.18 .
10 Mn 6c 20 S 6c 16.23 .
10 Mn 6c 21 S 6c 21.89 .
10 Mn 6c 22 S 3b 16.21 .
10 Mn 6c 23 S 3b 19.12 .
10 Mn 6c 24 S 3b 10.39 .
10 Mn 6c 25 S 6c 13.15 .
10 Mn 6c 26 S 6c 7.64 .
10 Mn 6c 27 S 6c 2.53 .
10 Mn 6c 28 S 6c 4.39 .
10 Mn 6c 29 S 6c 4.44 .
10 Mn 6c 30 S 6c 2.54 .
11 Mn 6c 12 Mn 6c 3.64 .
11 Mn 6c 13 Fe 3a 8.77 .
11 Mn 6c 14 Fe 3a 20.58 .
11 Mn 6c 15 Fe 3a 6.21 .
11 Mn 6c 16 S 6c 10.39 .
11 Mn 6c 17 S 6c 16.21 .
11 Mn 6c 18 S 6c 13.15 .
11 Mn 6c 19 S 6c 21.89 .
11 Mn 6c 20 S 6c 19.12 .
11 Mn 6c 21 S 6c 19.18 .
11 Mn 6c 22 S 3b 13.17 .
11 Mn 6c 23 S 3b 16.23 .
11 Mn 6c 24 S 3b 7.56 .
11 Mn 6c 25 S 6c 10.45 .
11 Mn 6c 26 S 6c 4.44 .
11 Mn 6c 27 S 6c 2.53 .
11 Mn 6c 28 S 6c 2.54 .
11 Mn 6c 29 S 6c 7.64 .
11 Mn 6c 30 S 6c 4.39 .
12 Mn 6c 13 Fe 3a 11.95 .
12 Mn 6c 14 Fe 3a 17.48 .
12 Mn 6c 15 Fe 3a 3.53 .
12 Mn 6c 16 S 6c 13.18 .
12 Mn 6c 17 S 6c 19.19 .
12 Mn 6c 18 S 6c 16.28 .
12 Mn 6c 19 S 6c 19.01 .
12 Mn 6c 20 S 6c 21.87 .
12 Mn 6c 21 S 6c 16.20 .
12 Mn 6c 22 S 3b 10.38 .
12 Mn 6c 23 S 3b 13.10 .
12 Mn 6c 24 S 3b 4.27 .
12 Mn 6c 25 S 6c 7.53 .
12 Mn 6c 26 S 6c 2.52 .
12 Mn 6c 27 S 6c 4.45 .
12 Mn 6c 28 S 6c 2.57 .
12 Mn 6c 29 S 6c 10.56 .
12 Mn 6c 30 S 6c 7.67 .
13 Fe 3a 14 Fe 3a 14.77 .
13 Fe 3a 15 Fe 3a 14.77 .
13 Fe 3a 16 S 6c 2.51 .
13 Fe 3a 17 S 6c 7.60 .
13 Fe 3a 18 S 6c 4.38 .
13 Fe 3a 19 S 6c 13.21 .
13 Fe 3a 20 S 6c 10.45 .
13 Fe 3a 21 S 6c 16.17 .
13 Fe 3a 22 S 3b 21.94 .
13 Fe 3a 23 S 3b 19.12 .
13 Fe 3a 24 S 3b 16.17 .
13 Fe 3a 25 S 6c 19.12 .
13 Fe 3a 26 S 6c 13.21 .
13 Fe 3a 27 S 6c 7.60 .
13 Fe 3a 28 S 6c 10.45 .
13 Fe 3a 29 S 6c 2.51 .
13 Fe 3a 30 S 6c 4.38 .
14 Fe 3a 15 Fe 3a 14.77 .
14 Fe 3a 16 S 6c 13.21 .
14 Fe 3a 17 S 6c 7.60 .
14 Fe 3a 18 S 6c 10.45 .
14 Fe 3a 19 S 6c 2.51 .
14 Fe 3a 20 S 6c 4.38 .
14 Fe 3a 21 S 6c 2.51 .
14 Fe 3a 22 S 3b 7.60 .
14 Fe 3a 23 S 3b 4.38 .
14 Fe 3a 24 S 3b 13.21 .
14 Fe 3a 25 S 6c 10.45 .
14 Fe 3a 26 S 6c 16.17 .
14 Fe 3a 27 S 6c 21.94 .
14 Fe 3a 28 S 6c 19.12 .
14 Fe 3a 29 S 6c 16.17 .
14 Fe 3a 30 S 6c 19.12 .
15 Fe 3a 16 S 6c 16.17 .
15 Fe 3a 17 S 6c 21.94 .
15 Fe 3a 18 S 6c 19.12 .
15 Fe 3a 19 S 6c 16.17 .
15 Fe 3a 20 S 6c 19.12 .
15 Fe 3a 21 S 6c 13.21 .
15 Fe 3a 22 S 3b 7.60 .
15 Fe 3a 23 S 3b 10.45 .
15 Fe 3a 24 S 3b 2.51 .
15 Fe 3a 25 S 6c 4.38 .
15 Fe 3a 26 S 6c 2.51 .
15 Fe 3a 27 S 6c 7.60 .
15 Fe 3a 28 S 6c 4.38 .
15 Fe 3a 29 S 6c 13.21 .
15 Fe 3a 30 S 6c 10.45 .
16 S 6c 17 S 6c 6.25 .
16 S 6c 18 S 6c 3.62 .
16 S 6c 19 S 6c 11.98 .
16 S 6c 20 S 6c 8.83 .
16 S 6c 21 S 6c 14.77 .
16 S 6c 22 S 3b 20.63 .
16 S 6c 23 S 3b 17.59 .
16 S 6c 24 S 3b 17.45 .
16 S 6c 25 S 6c 20.53 .
16 S 6c 26 S 6c 14.77 .
16 S 6c 27 S 6c 8.73 .
16 S 6c 28 S 6c 11.84 .
16 S 6c 29 S 6c 3.50 .
16 S 6c 30 S 6c 6.16 .
17 S 6c 18 S 6c 3.59 .
17 S 6c 19 S 6c 6.25 .
17 S 6c 20 S 6c 3.59 .
17 S 6c 21 S 6c 8.73 .
17 S 6c 22 S 3b 14.77 .
17 S 6c 23 S 3b 11.88 .
17 S 6c 24 S 3b 20.63 .
17 S 6c 25 S 6c 17.55 .
17 S 6c 26 S 6c 20.63 .
17 S 6c 27 S 6c 14.77 .
17 S 6c 28 S 6c 17.55 .
17 S 6c 29 S 6c 8.73 .
17 S 6c 30 S 6c 11.88 .
18 S 6c 19 S 6c 8.83 .
18 S 6c 20 S 6c 6.21 .
18 S 6c 21 S 6c 11.84 .
18 S 6c 22 S 3b 17.55 .
18 S 6c 23 S 3b 14.77 .
18 S 6c 24 S 3b 20.53 .
18 S 6c 25 S 6c 20.59 .
18 S 6c 26 S 6c 17.59 .
18 S 6c 27 S 6c 11.88 .
18 S 6c 28 S 6c 14.77 .
18 S 6c 29 S 6c 6.16 .
18 S 6c 30 S 6c 8.77 .
19 S 6c 20 S 6c 3.62 .
19 S 6c 21 S 6c 3.50 .
19 S 6c 22 S 3b 8.73 .
19 S 6c 23 S 3b 6.16 .
19 S 6c 24 S 3b 14.77 .
19 S 6c 25 S 6c 11.84 .
19 S 6c 26 S 6c 17.45 .
19 S 6c 27 S 6c 20.63 .
19 S 6c 28 S 6c 20.53 .
19 S 6c 29 S 6c 14.77 .
19 S 6c 30 S 6c 17.59 .
20 S 6c 21 S 6c 6.16 .
20 S 6c 22 S 3b 11.88 .
20 S 6c 23 S 3b 8.77 .
20 S 6c 24 S 3b 17.59 .
20 S 6c 25 S 6c 14.77 .
20 S 6c 26 S 6c 20.53 .
20 S 6c 27 S 6c 17.55 .
20 S 6c 28 S 6c 20.59 .
20 S 6c 29 S 6c 11.84 .
20 S 6c 30 S 6c 14.77 .
21 S 6c 22 S 3b 6.25 .
21 S 6c 23 S 3b 3.62 .
21 S 6c 24 S 3b 11.98 .
21 S 6c 25 S 6c 8.83 .
21 S 6c 26 S 6c 14.77 .
21 S 6c 27 S 6c 20.63 .
21 S 6c 28 S 6c 17.59 .
21 S 6c 29 S 6c 17.45 .
21 S 6c 30 S 6c 20.53 .
22 S 3b 23 S 3b 3.59 .
22 S 3b 24 S 3b 6.25 .
22 S 3b 25 S 6c 3.59 .
22 S 3b 26 S 6c 8.73 .
22 S 3b 27 S 6c 14.77 .
22 S 3b 28 S 6c 11.88 .
22 S 3b 29 S 6c 20.63 .
22 S 3b 30 S 6c 17.55 .
23 S 3b 24 S 3b 8.83 .
23 S 3b 25 S 6c 6.21 .
23 S 3b 26 S 6c 11.84 .
23 S 3b 27 S 6c 17.55 .
23 S 3b 28 S 6c 14.77 .
23 S 3b 29 S 6c 20.53 .
23 S 3b 30 S 6c 20.59 .
24 S 3b 25 S 6c 3.62 .
24 S 3b 26 S 6c 3.50 .
24 S 3b 27 S 6c 8.73 .
24 S 3b 28 S 6c 6.16 .
24 S 3b 29 S 6c 14.77 .
24 S 3b 30 S 6c 11.84 .
25 S 6c 26 S 6c 6.16 .
25 S 6c 27 S 6c 11.88 .
25 S 6c 28 S 6c 8.77 .
25 S 6c 29 S 6c 17.59 .
25 S 6c 30 S 6c 14.77 .
26 S 6c 27 S 6c 6.25 .
26 S 6c 28 S 6c 3.62 .
26 S 6c 29 S 6c 11.98 .
26 S 6c 30 S 6c 8.83 .
27 S 6c 28 S 6c 3.59 .
27 S 6c 29 S 6c 6.25 .
27 S 6c 30 S 6c 3.59 .
28 S 6c 29 S 6c 8.83 .
28 S 6c 30 S 6c 6.21 .
29 S 6c 30 S 6c 3.62 .
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) = (16, 16, 2) 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

Materials Project: mp-1221805
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