Material:

Cr2S3

ID:

MMD-3732

Explore database:

Compounds with the same formula: Cr2S3 (4 entries found)
Compounds with the same elements: Cr-S (16 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

146

Hermann-Mauguin

R3

Hall

R 3

Point group

3

Structure data:

Normalized formula

Cr2S3

The number of formula units per unit cell

6

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)

5.9095

b (Å)

5.9095

c (Å)

16.6628

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

503.943

Density (g/cm3)

3.958

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-682.5 meV/atom

Formation energy above hull

31.4 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Cr2S3

4 entries found

Compounds with the same elements: Cr-S

16 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

30.61 μB/cell

Averaged magnetic moment

1.02 μB/atom

Magnetic polarization, Js = μ0Ms

0.71 T (= 565.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Cr 3a 0.666667 0.333333 0.006926 2.55 . .
2 Cr 3a 0.333333 0.666667 0.162386 1.74 . .
3 Cr 3a 0.666667 0.333333 0.332924 2.56 . .
4 Cr 3a 0.000000 0.000000 0.330096 2.37 . .
5 Cr 3a 0.333333 0.666667 0.340259 2.55 . .
6 Cr 3a 0.000000 0.000000 0.495719 1.74 . .
7 Cr 3a 0.333333 0.666667 0.666258 2.56 . .
8 Cr 3a 0.666667 0.333333 0.663430 2.37 . .
9 Cr 3a 0.000000 0.000000 0.673593 2.55 . .
10 Cr 3a 0.666667 0.333333 0.829052 1.73 . .
11 Cr 3a 0.000000 0.000000 0.999591 2.56 . .
12 Cr 3a 0.333333 0.666667 0.996763 2.37 . .
13 S 9b 0.006091 0.663594 0.252098 -0.05 . .
14 S 9b 0.008895 0.333684 0.081569 -0.05 . .
15 S 9b 0.657503 0.993909 0.252098 -0.05 . .
16 S 9b 0.666316 0.675211 0.081569 -0.05 . .
17 S 9b 0.324789 0.991105 0.081569 -0.05 . .
18 S 9b 0.336406 0.342497 0.252098 -0.05 . .
19 S 9b 0.672758 0.996928 0.585432 -0.05 . .
20 S 9b 0.675562 0.667017 0.414902 -0.05 . .
21 S 9b 0.324169 0.327242 0.585432 -0.05 . .
22 S 9b 0.332983 0.008545 0.414902 -0.05 . .
23 S 9b 0.991455 0.324438 0.414902 -0.05 . .
24 S 9b 0.003072 0.675831 0.585432 -0.05 . .
25 S 9b 0.339425 0.330261 0.918765 -0.05 . .
26 S 9b 0.342228 0.000350 0.748235 -0.05 . .
27 S 9b 0.990836 0.660575 0.918765 -0.05 . .
28 S 9b 0.999650 0.341878 0.748235 -0.05 . .
29 S 9b 0.658122 0.657772 0.748235 -0.05 . .
30 S 9b 0.669739 0.009164 0.918765 -0.05 . .
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 Cr 3a 2 Cr 3a 4.28 .
1 Cr 3a 3 Cr 3a 5.43 .
1 Cr 3a 4 Cr 3a 6.37 .
1 Cr 3a 5 Cr 3a 6.52 .
1 Cr 3a 6 Cr 3a 8.83 .
1 Cr 3a 7 Cr 3a 6.62 .
1 Cr 3a 8 Cr 3a 5.72 .
1 Cr 3a 9 Cr 3a 6.52 .
1 Cr 3a 10 Cr 3a 2.96 .
1 Cr 3a 11 Cr 3a 3.41 .
1 Cr 3a 12 Cr 3a 3.42 .
1 Cr 3a 13 S 9b 4.54 .
1 Cr 3a 14 S 9b 2.37 .
1 Cr 3a 15 S 9b 4.54 .
1 Cr 3a 16 S 9b 2.37 .
1 Cr 3a 17 S 9b 2.37 .
1 Cr 3a 18 S 9b 4.54 .
1 Cr 3a 19 S 9b 7.30 .
1 Cr 3a 20 S 9b 7.07 .
1 Cr 3a 21 S 9b 7.30 .
1 Cr 3a 22 S 9b 7.07 .
1 Cr 3a 23 S 9b 7.07 .
1 Cr 3a 24 S 9b 7.30 .
1 Cr 3a 25 S 9b 2.42 .
1 Cr 3a 26 S 9b 4.73 .
1 Cr 3a 27 S 9b 2.42 .
1 Cr 3a 28 S 9b 4.73 .
1 Cr 3a 29 S 9b 4.73 .
1 Cr 3a 30 S 9b 2.42 .
2 Cr 3a 3 Cr 3a 4.44 .
2 Cr 3a 4 Cr 3a 4.41 .
2 Cr 3a 5 Cr 3a 2.96 .
2 Cr 3a 6 Cr 3a 6.52 .
2 Cr 3a 7 Cr 3a 8.27 .
2 Cr 3a 8 Cr 3a 8.99 .
2 Cr 3a 9 Cr 3a 8.83 .
2 Cr 3a 10 Cr 3a 6.52 .
2 Cr 3a 11 Cr 3a 4.36 .
2 Cr 3a 12 Cr 3a 2.76 .
2 Cr 3a 13 S 9b 2.44 .
2 Cr 3a 14 S 9b 2.36 .
2 Cr 3a 15 S 9b 2.44 .
2 Cr 3a 16 S 9b 2.36 .
2 Cr 3a 17 S 9b 2.36 .
2 Cr 3a 18 S 9b 2.44 .
2 Cr 3a 19 S 9b 7.32 .
2 Cr 3a 20 S 9b 4.67 .
2 Cr 3a 21 S 9b 7.32 .
2 Cr 3a 22 S 9b 4.67 .
2 Cr 3a 23 S 9b 4.67 .
2 Cr 3a 24 S 9b 7.32 .
2 Cr 3a 25 S 9b 4.53 .
2 Cr 3a 26 S 9b 7.17 .
2 Cr 3a 27 S 9b 4.53 .
2 Cr 3a 28 S 9b 7.17 .
2 Cr 3a 29 S 9b 7.17 .
2 Cr 3a 30 S 9b 4.53 .
3 Cr 3a 4 Cr 3a 3.41 .
3 Cr 3a 5 Cr 3a 3.41 .
3 Cr 3a 6 Cr 3a 4.36 .
3 Cr 3a 7 Cr 3a 6.52 .
3 Cr 3a 8 Cr 3a 5.51 .
3 Cr 3a 9 Cr 3a 6.62 .
3 Cr 3a 10 Cr 3a 8.27 .
3 Cr 3a 11 Cr 3a 6.52 .
3 Cr 3a 12 Cr 3a 6.56 .
3 Cr 3a 13 S 9b 2.39 .
3 Cr 3a 14 S 9b 4.65 .
3 Cr 3a 15 S 9b 2.39 .
3 Cr 3a 16 S 9b 4.65 .
3 Cr 3a 17 S 9b 4.65 .
3 Cr 3a 18 S 9b 2.39 .
3 Cr 3a 19 S 9b 4.66 .
3 Cr 3a 20 S 9b 2.38 .
3 Cr 3a 21 S 9b 4.66 .
3 Cr 3a 22 S 9b 2.38 .
3 Cr 3a 23 S 9b 2.38 .
3 Cr 3a 24 S 9b 4.66 .
3 Cr 3a 25 S 9b 7.16 .
3 Cr 3a 26 S 9b 7.19 .
3 Cr 3a 27 S 9b 7.16 .
3 Cr 3a 28 S 9b 7.19 .
3 Cr 3a 29 S 9b 7.19 .
3 Cr 3a 30 S 9b 7.16 .
4 Cr 3a 5 Cr 3a 3.42 .
4 Cr 3a 6 Cr 3a 2.76 .
4 Cr 3a 7 Cr 3a 6.56 .
4 Cr 3a 8 Cr 3a 6.52 .
4 Cr 3a 9 Cr 3a 5.72 .
4 Cr 3a 10 Cr 3a 8.99 .
4 Cr 3a 11 Cr 3a 5.51 .
4 Cr 3a 12 Cr 3a 6.52 .
4 Cr 3a 13 S 9b 2.39 .
4 Cr 3a 14 S 9b 4.58 .
4 Cr 3a 15 S 9b 2.39 .
4 Cr 3a 16 S 9b 4.58 .
4 Cr 3a 17 S 9b 4.58 .
4 Cr 3a 18 S 9b 2.39 .
4 Cr 3a 19 S 9b 4.67 .
4 Cr 3a 20 S 9b 2.40 .
4 Cr 3a 21 S 9b 4.67 .
4 Cr 3a 22 S 9b 2.40 .
4 Cr 3a 23 S 9b 2.40 .
4 Cr 3a 24 S 9b 4.67 .
4 Cr 3a 25 S 9b 7.13 .
4 Cr 3a 26 S 9b 7.25 .
4 Cr 3a 27 S 9b 7.13 .
4 Cr 3a 28 S 9b 7.25 .
4 Cr 3a 29 S 9b 7.25 .
4 Cr 3a 30 S 9b 7.13 .
5 Cr 3a 6 Cr 3a 4.28 .
5 Cr 3a 7 Cr 3a 5.43 .
5 Cr 3a 8 Cr 3a 6.37 .
5 Cr 3a 9 Cr 3a 6.52 .
5 Cr 3a 10 Cr 3a 8.83 .
5 Cr 3a 11 Cr 3a 6.62 .
5 Cr 3a 12 Cr 3a 5.72 .
5 Cr 3a 13 S 9b 2.42 .
5 Cr 3a 14 S 9b 4.73 .
5 Cr 3a 15 S 9b 2.42 .
5 Cr 3a 16 S 9b 4.73 .
5 Cr 3a 17 S 9b 4.73 .
5 Cr 3a 18 S 9b 2.42 .
5 Cr 3a 19 S 9b 4.54 .
5 Cr 3a 20 S 9b 2.37 .
5 Cr 3a 21 S 9b 4.54 .
5 Cr 3a 22 S 9b 2.37 .
5 Cr 3a 23 S 9b 2.37 .
5 Cr 3a 24 S 9b 4.54 .
5 Cr 3a 25 S 9b 7.30 .
5 Cr 3a 26 S 9b 7.07 .
5 Cr 3a 27 S 9b 7.30 .
5 Cr 3a 28 S 9b 7.07 .
5 Cr 3a 29 S 9b 7.07 .
5 Cr 3a 30 S 9b 7.30 .
6 Cr 3a 7 Cr 3a 4.44 .
6 Cr 3a 8 Cr 3a 4.41 .
6 Cr 3a 9 Cr 3a 2.96 .
6 Cr 3a 10 Cr 3a 6.52 .
6 Cr 3a 11 Cr 3a 8.27 .
6 Cr 3a 12 Cr 3a 8.99 .
6 Cr 3a 13 S 9b 4.53 .
6 Cr 3a 14 S 9b 7.17 .
6 Cr 3a 15 S 9b 4.53 .
6 Cr 3a 16 S 9b 7.17 .
6 Cr 3a 17 S 9b 7.17 .
6 Cr 3a 18 S 9b 4.53 .
6 Cr 3a 19 S 9b 2.44 .
6 Cr 3a 20 S 9b 2.36 .
6 Cr 3a 21 S 9b 2.44 .
6 Cr 3a 22 S 9b 2.36 .
6 Cr 3a 23 S 9b 2.36 .
6 Cr 3a 24 S 9b 2.44 .
6 Cr 3a 25 S 9b 7.32 .
6 Cr 3a 26 S 9b 4.67 .
6 Cr 3a 27 S 9b 7.32 .
6 Cr 3a 28 S 9b 4.67 .
6 Cr 3a 29 S 9b 4.67 .
6 Cr 3a 30 S 9b 7.32 .
7 Cr 3a 8 Cr 3a 3.41 .
7 Cr 3a 9 Cr 3a 3.41 .
7 Cr 3a 10 Cr 3a 4.36 .
7 Cr 3a 11 Cr 3a 6.52 .
7 Cr 3a 12 Cr 3a 5.51 .
7 Cr 3a 13 S 9b 7.16 .
7 Cr 3a 14 S 9b 7.19 .
7 Cr 3a 15 S 9b 7.16 .
7 Cr 3a 16 S 9b 7.19 .
7 Cr 3a 17 S 9b 7.19 .
7 Cr 3a 18 S 9b 7.16 .
7 Cr 3a 19 S 9b 2.39 .
7 Cr 3a 20 S 9b 4.65 .
7 Cr 3a 21 S 9b 2.39 .
7 Cr 3a 22 S 9b 4.65 .
7 Cr 3a 23 S 9b 4.65 .
7 Cr 3a 24 S 9b 2.39 .
7 Cr 3a 25 S 9b 4.66 .
7 Cr 3a 26 S 9b 2.38 .
7 Cr 3a 27 S 9b 4.66 .
7 Cr 3a 28 S 9b 2.38 .
7 Cr 3a 29 S 9b 2.38 .
7 Cr 3a 30 S 9b 4.66 .
8 Cr 3a 9 Cr 3a 3.42 .
8 Cr 3a 10 Cr 3a 2.76 .
8 Cr 3a 11 Cr 3a 6.56 .
8 Cr 3a 12 Cr 3a 6.52 .
8 Cr 3a 13 S 9b 7.13 .
8 Cr 3a 14 S 9b 7.25 .
8 Cr 3a 15 S 9b 7.13 .
8 Cr 3a 16 S 9b 7.25 .
8 Cr 3a 17 S 9b 7.25 .
8 Cr 3a 18 S 9b 7.13 .
8 Cr 3a 19 S 9b 2.39 .
8 Cr 3a 20 S 9b 4.58 .
8 Cr 3a 21 S 9b 2.39 .
8 Cr 3a 22 S 9b 4.58 .
8 Cr 3a 23 S 9b 4.58 .
8 Cr 3a 24 S 9b 2.39 .
8 Cr 3a 25 S 9b 4.67 .
8 Cr 3a 26 S 9b 2.40 .
8 Cr 3a 27 S 9b 4.67 .
8 Cr 3a 28 S 9b 2.40 .
8 Cr 3a 29 S 9b 2.40 .
8 Cr 3a 30 S 9b 4.67 .
9 Cr 3a 10 Cr 3a 4.28 .
9 Cr 3a 11 Cr 3a 5.43 .
9 Cr 3a 12 Cr 3a 6.37 .
9 Cr 3a 13 S 9b 7.30 .
9 Cr 3a 14 S 9b 7.07 .
9 Cr 3a 15 S 9b 7.30 .
9 Cr 3a 16 S 9b 7.07 .
9 Cr 3a 17 S 9b 7.07 .
9 Cr 3a 18 S 9b 7.30 .
9 Cr 3a 19 S 9b 2.42 .
9 Cr 3a 20 S 9b 4.73 .
9 Cr 3a 21 S 9b 2.42 .
9 Cr 3a 22 S 9b 4.73 .
9 Cr 3a 23 S 9b 4.73 .
9 Cr 3a 24 S 9b 2.42 .
9 Cr 3a 25 S 9b 4.54 .
9 Cr 3a 26 S 9b 2.37 .
9 Cr 3a 27 S 9b 4.54 .
9 Cr 3a 28 S 9b 2.37 .
9 Cr 3a 29 S 9b 2.37 .
9 Cr 3a 30 S 9b 4.54 .
10 Cr 3a 11 Cr 3a 4.44 .
10 Cr 3a 12 Cr 3a 4.41 .
10 Cr 3a 13 S 9b 7.32 .
10 Cr 3a 14 S 9b 4.67 .
10 Cr 3a 15 S 9b 7.32 .
10 Cr 3a 16 S 9b 4.67 .
10 Cr 3a 17 S 9b 4.67 .
10 Cr 3a 18 S 9b 7.32 .
10 Cr 3a 19 S 9b 4.53 .
10 Cr 3a 20 S 9b 7.17 .
10 Cr 3a 21 S 9b 4.53 .
10 Cr 3a 22 S 9b 7.17 .
10 Cr 3a 23 S 9b 7.17 .
10 Cr 3a 24 S 9b 4.53 .
10 Cr 3a 25 S 9b 2.44 .
10 Cr 3a 26 S 9b 2.36 .
10 Cr 3a 27 S 9b 2.44 .
10 Cr 3a 28 S 9b 2.36 .
10 Cr 3a 29 S 9b 2.36 .
10 Cr 3a 30 S 9b 2.44 .
11 Cr 3a 12 Cr 3a 3.41 .
11 Cr 3a 13 S 9b 4.66 .
11 Cr 3a 14 S 9b 2.38 .
11 Cr 3a 15 S 9b 4.66 .
11 Cr 3a 16 S 9b 2.38 .
11 Cr 3a 17 S 9b 2.38 .
11 Cr 3a 18 S 9b 4.66 .
11 Cr 3a 19 S 9b 7.16 .
11 Cr 3a 20 S 9b 7.19 .
11 Cr 3a 21 S 9b 7.16 .
11 Cr 3a 22 S 9b 7.19 .
11 Cr 3a 23 S 9b 7.19 .
11 Cr 3a 24 S 9b 7.16 .
11 Cr 3a 25 S 9b 2.39 .
11 Cr 3a 26 S 9b 4.65 .
11 Cr 3a 27 S 9b 2.39 .
11 Cr 3a 28 S 9b 4.65 .
11 Cr 3a 29 S 9b 4.65 .
11 Cr 3a 30 S 9b 2.39 .
12 Cr 3a 13 S 9b 4.67 .
12 Cr 3a 14 S 9b 2.40 .
12 Cr 3a 15 S 9b 4.67 .
12 Cr 3a 16 S 9b 2.40 .
12 Cr 3a 17 S 9b 2.40 .
12 Cr 3a 18 S 9b 4.67 .
12 Cr 3a 19 S 9b 7.13 .
12 Cr 3a 20 S 9b 7.25 .
12 Cr 3a 21 S 9b 7.13 .
12 Cr 3a 22 S 9b 7.25 .
12 Cr 3a 23 S 9b 7.25 .
12 Cr 3a 24 S 9b 7.13 .
12 Cr 3a 25 S 9b 2.39 .
12 Cr 3a 26 S 9b 4.58 .
12 Cr 3a 27 S 9b 2.39 .
12 Cr 3a 28 S 9b 4.58 .
12 Cr 3a 29 S 9b 4.58 .
12 Cr 3a 30 S 9b 2.39 .
13 S 9b 14 S 9b 3.45 .
13 S 9b 15 S 9b 3.33 .
13 S 9b 16 S 9b 3.50 .
13 S 9b 17 S 9b 3.42 .
13 S 9b 18 S 9b 3.33 .
13 S 9b 19 S 9b 6.52 .
13 S 9b 20 S 9b 3.35 .
13 S 9b 21 S 9b 6.49 .
13 S 9b 22 S 9b 3.36 .
13 S 9b 23 S 9b 3.35 .
13 S 9b 24 S 9b 5.55 .
13 S 9b 25 S 9b 6.52 .
13 S 9b 26 S 9b 8.50 .
13 S 9b 27 S 9b 5.55 .
13 S 9b 28 S 9b 8.48 .
13 S 9b 29 S 9b 8.51 .
13 S 9b 30 S 9b 6.49 .
14 S 9b 15 S 9b 3.50 .
14 S 9b 16 S 9b 3.37 .
14 S 9b 17 S 9b 3.37 .
14 S 9b 18 S 9b 3.42 .
14 S 9b 19 S 9b 8.50 .
14 S 9b 20 S 9b 6.52 .
14 S 9b 21 S 9b 8.48 .
14 S 9b 22 S 9b 6.47 .
14 S 9b 23 S 9b 5.55 .
14 S 9b 24 S 9b 8.51 .
14 S 9b 25 S 9b 3.35 .
14 S 9b 26 S 9b 6.52 .
14 S 9b 27 S 9b 3.36 .
14 S 9b 28 S 9b 5.56 .
14 S 9b 29 S 9b 6.47 .
14 S 9b 30 S 9b 3.35 .
15 S 9b 16 S 9b 3.42 .
15 S 9b 17 S 9b 3.45 .
15 S 9b 18 S 9b 3.33 .
15 S 9b 19 S 9b 5.55 .
15 S 9b 20 S 9b 3.36 .
15 S 9b 21 S 9b 6.52 .
15 S 9b 22 S 9b 3.35 .
15 S 9b 23 S 9b 3.35 .
15 S 9b 24 S 9b 6.49 .
15 S 9b 25 S 9b 6.49 .
15 S 9b 26 S 9b 8.48 .
15 S 9b 27 S 9b 6.52 .
15 S 9b 28 S 9b 8.51 .
15 S 9b 29 S 9b 8.50 .
15 S 9b 30 S 9b 5.55 .
16 S 9b 17 S 9b 3.37 .
16 S 9b 18 S 9b 3.45 .
16 S 9b 19 S 9b 8.48 .
16 S 9b 20 S 9b 5.55 .
16 S 9b 21 S 9b 8.51 .
16 S 9b 22 S 9b 6.52 .
16 S 9b 23 S 9b 6.47 .
16 S 9b 24 S 9b 8.50 .
16 S 9b 25 S 9b 3.36 .
16 S 9b 26 S 9b 6.47 .
16 S 9b 27 S 9b 3.35 .
16 S 9b 28 S 9b 6.52 .
16 S 9b 29 S 9b 5.56 .
16 S 9b 30 S 9b 3.35 .
17 S 9b 18 S 9b 3.50 .
17 S 9b 19 S 9b 8.51 .
17 S 9b 20 S 9b 6.47 .
17 S 9b 21 S 9b 8.50 .
17 S 9b 22 S 9b 5.55 .
17 S 9b 23 S 9b 6.52 .
17 S 9b 24 S 9b 8.48 .
17 S 9b 25 S 9b 3.35 .
17 S 9b 26 S 9b 5.56 .
17 S 9b 27 S 9b 3.35 .
17 S 9b 28 S 9b 6.47 .
17 S 9b 29 S 9b 6.52 .
17 S 9b 30 S 9b 3.36 .
18 S 9b 19 S 9b 6.49 .
18 S 9b 20 S 9b 3.35 .
18 S 9b 21 S 9b 5.55 .
18 S 9b 22 S 9b 3.35 .
18 S 9b 23 S 9b 3.36 .
18 S 9b 24 S 9b 6.52 .
18 S 9b 25 S 9b 5.55 .
18 S 9b 26 S 9b 8.51 .
18 S 9b 27 S 9b 6.49 .
18 S 9b 28 S 9b 8.50 .
18 S 9b 29 S 9b 8.48 .
18 S 9b 30 S 9b 6.52 .
19 S 9b 20 S 9b 3.45 .
19 S 9b 21 S 9b 3.33 .
19 S 9b 22 S 9b 3.50 .
19 S 9b 23 S 9b 3.42 .
19 S 9b 24 S 9b 3.33 .
19 S 9b 25 S 9b 6.52 .
19 S 9b 26 S 9b 3.35 .
19 S 9b 27 S 9b 6.49 .
19 S 9b 28 S 9b 3.36 .
19 S 9b 29 S 9b 3.35 .
19 S 9b 30 S 9b 5.55 .
20 S 9b 21 S 9b 3.50 .
20 S 9b 22 S 9b 3.37 .
20 S 9b 23 S 9b 3.37 .
20 S 9b 24 S 9b 3.42 .
20 S 9b 25 S 9b 8.50 .
20 S 9b 26 S 9b 6.52 .
20 S 9b 27 S 9b 8.48 .
20 S 9b 28 S 9b 6.47 .
20 S 9b 29 S 9b 5.55 .
20 S 9b 30 S 9b 8.51 .
21 S 9b 22 S 9b 3.42 .
21 S 9b 23 S 9b 3.45 .
21 S 9b 24 S 9b 3.33 .
21 S 9b 25 S 9b 5.55 .
21 S 9b 26 S 9b 3.36 .
21 S 9b 27 S 9b 6.52 .
21 S 9b 28 S 9b 3.35 .
21 S 9b 29 S 9b 3.35 .
21 S 9b 30 S 9b 6.49 .
22 S 9b 23 S 9b 3.37 .
22 S 9b 24 S 9b 3.45 .
22 S 9b 25 S 9b 8.48 .
22 S 9b 26 S 9b 5.55 .
22 S 9b 27 S 9b 8.51 .
22 S 9b 28 S 9b 6.52 .
22 S 9b 29 S 9b 6.47 .
22 S 9b 30 S 9b 8.50 .
23 S 9b 24 S 9b 3.50 .
23 S 9b 25 S 9b 8.51 .
23 S 9b 26 S 9b 6.47 .
23 S 9b 27 S 9b 8.50 .
23 S 9b 28 S 9b 5.55 .
23 S 9b 29 S 9b 6.52 .
23 S 9b 30 S 9b 8.48 .
24 S 9b 25 S 9b 6.49 .
24 S 9b 26 S 9b 3.35 .
24 S 9b 27 S 9b 5.55 .
24 S 9b 28 S 9b 3.35 .
24 S 9b 29 S 9b 3.36 .
24 S 9b 30 S 9b 6.52 .
25 S 9b 26 S 9b 3.45 .
25 S 9b 27 S 9b 3.33 .
25 S 9b 28 S 9b 3.50 .
25 S 9b 29 S 9b 3.42 .
25 S 9b 30 S 9b 3.33 .
26 S 9b 27 S 9b 3.50 .
26 S 9b 28 S 9b 3.37 .
26 S 9b 29 S 9b 3.37 .
26 S 9b 30 S 9b 3.42 .
27 S 9b 28 S 9b 3.42 .
27 S 9b 29 S 9b 3.45 .
27 S 9b 30 S 9b 3.33 .
28 S 9b 29 S 9b 3.37 .
28 S 9b 30 S 9b 3.45 .
29 S 9b 30 S 9b 3.50 .
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) = (None, None, None) 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-849081
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: