Material:

Cr2S3

ID:

MMD-3715

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

148

Hermann-Mauguin

R-3

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

4

Structure search

MP

Lattice parameters:

a (Å)

6.0273

b (Å)

6.0273

c (Å)

16.0615

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

505.307

Density (g/cm3)

3.947

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-695.7 meV/atom

Formation energy above hull

18.2 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

30.01 μB/cell

Averaged magnetic moment

1.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.69 T (= 549.1 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 6c 0.000000 0.000000 0.329251 2.49 . .
2 Cr 6c 0.333333 0.666667 0.166667 1.47 . .
3 Cr 6c 0.000000 0.000000 0.000000 2.63 . .
4 Cr 6c 0.666667 0.333333 0.004083 2.49 . .
5 Cr 6c 0.666667 0.333333 0.662584 2.49 . .
6 Cr 6c 0.000000 0.000000 0.500000 1.47 . .
7 Cr 3b 0.666667 0.333333 0.333333 2.63 . .
8 Cr 3b 0.333333 0.666667 0.337416 2.49 . .
9 Cr 3b 0.333333 0.666667 0.995917 2.49 . .
10 Cr 3a 0.666667 0.333333 0.833333 1.47 . .
11 Cr 3a 0.333333 0.666667 0.666667 2.63 . .
12 Cr 3a 0.000000 0.000000 0.670749 2.49 . .
13 S 18f 0.659449 0.987143 0.081067 -0.05 . .
14 S 18f 0.012857 0.672306 0.081067 -0.05 . .
15 S 18f 0.338973 0.992783 0.252266 -0.05 . .
16 S 18f 0.327694 0.340551 0.081067 -0.05 . .
17 S 18f 0.653810 0.661027 0.252266 -0.05 . .
18 S 18f 0.007217 0.346190 0.252266 -0.05 . .
19 S 18f 0.326116 0.320476 0.414400 -0.05 . .
20 S 18f 0.679524 0.005639 0.414400 -0.05 . .
21 S 18f 0.005639 0.326116 0.585600 -0.05 . .
22 S 18f 0.994361 0.673884 0.414400 -0.05 . .
23 S 18f 0.320476 0.994361 0.585600 -0.05 . .
24 S 18f 0.673884 0.679524 0.585600 -0.05 . .
25 S 18f 0.992783 0.653810 0.747734 -0.05 . .
26 S 18f 0.346190 0.338973 0.747734 -0.05 . .
27 S 18f 0.672306 0.659449 0.918933 -0.05 . .
28 S 18f 0.661027 0.007217 0.747734 -0.05 . .
29 S 18f 0.987143 0.327694 0.918933 -0.05 . .
30 S 18f 0.340551 0.012857 0.918933 -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 6c 2 Cr 6c 4.35 .
1 Cr 6c 3 Cr 6c 5.29 .
1 Cr 6c 4 Cr 6c 6.28 .
1 Cr 6c 5 Cr 6c 6.39 .
1 Cr 6c 6 Cr 6c 2.74 .
1 Cr 6c 7 Cr 3b 3.48 .
1 Cr 6c 8 Cr 3b 3.48 .
1 Cr 6c 9 Cr 3b 6.39 .
1 Cr 6c 10 Cr 3a 8.69 .
1 Cr 6c 11 Cr 3a 6.44 .
1 Cr 6c 12 Cr 3a 5.48 .
1 Cr 6c 13 S 18f 4.47 .
1 Cr 6c 14 S 18f 4.47 .
1 Cr 6c 15 S 18f 2.41 .
1 Cr 6c 16 S 18f 4.47 .
1 Cr 6c 17 S 18f 2.41 .
1 Cr 6c 18 S 18f 2.41 .
1 Cr 6c 19 S 18f 2.38 .
1 Cr 6c 20 S 18f 2.38 .
1 Cr 6c 21 S 18f 4.56 .
1 Cr 6c 22 S 18f 2.38 .
1 Cr 6c 23 S 18f 4.56 .
1 Cr 6c 24 S 18f 4.56 .
1 Cr 6c 25 S 18f 7.03 .
1 Cr 6c 26 S 18f 7.03 .
1 Cr 6c 27 S 18f 6.89 .
1 Cr 6c 28 S 18f 7.03 .
1 Cr 6c 29 S 18f 6.89 .
1 Cr 6c 30 S 18f 6.89 .
2 Cr 6c 3 Cr 6c 4.39 .
2 Cr 6c 4 Cr 6c 4.35 .
2 Cr 6c 5 Cr 6c 8.69 .
2 Cr 6c 6 Cr 6c 6.39 .
2 Cr 6c 7 Cr 3b 4.39 .
2 Cr 6c 8 Cr 3b 2.74 .
2 Cr 6c 9 Cr 3b 2.74 .
2 Cr 6c 10 Cr 3a 6.39 .
2 Cr 6c 11 Cr 3a 8.03 .
2 Cr 6c 12 Cr 3a 8.69 .
2 Cr 6c 13 S 18f 2.38 .
2 Cr 6c 14 S 18f 2.38 .
2 Cr 6c 15 S 18f 2.38 .
2 Cr 6c 16 S 18f 2.38 .
2 Cr 6c 17 S 18f 2.38 .
2 Cr 6c 18 S 18f 2.38 .
2 Cr 6c 19 S 18f 4.48 .
2 Cr 6c 20 S 18f 4.48 .
2 Cr 6c 21 S 18f 7.02 .
2 Cr 6c 22 S 18f 4.48 .
2 Cr 6c 23 S 18f 7.02 .
2 Cr 6c 24 S 18f 7.02 .
2 Cr 6c 25 S 18f 7.02 .
2 Cr 6c 26 S 18f 7.02 .
2 Cr 6c 27 S 18f 4.48 .
2 Cr 6c 28 S 18f 7.02 .
2 Cr 6c 29 S 18f 4.48 .
2 Cr 6c 30 S 18f 4.48 .
3 Cr 6c 4 Cr 6c 3.48 .
3 Cr 6c 5 Cr 6c 6.44 .
3 Cr 6c 6 Cr 6c 8.03 .
3 Cr 6c 7 Cr 3b 6.39 .
3 Cr 6c 8 Cr 3b 6.44 .
3 Cr 6c 9 Cr 3b 3.48 .
3 Cr 6c 10 Cr 3a 4.39 .
3 Cr 6c 11 Cr 3a 6.39 .
3 Cr 6c 12 Cr 3a 5.29 .
3 Cr 6c 13 S 18f 2.40 .
3 Cr 6c 14 S 18f 2.40 .
3 Cr 6c 15 S 18f 4.55 .
3 Cr 6c 16 S 18f 2.40 .
3 Cr 6c 17 S 18f 4.55 .
3 Cr 6c 18 S 18f 4.55 .
3 Cr 6c 19 S 18f 6.94 .
3 Cr 6c 20 S 18f 6.94 .
3 Cr 6c 21 S 18f 6.94 .
3 Cr 6c 22 S 18f 6.94 .
3 Cr 6c 23 S 18f 6.94 .
3 Cr 6c 24 S 18f 6.94 .
3 Cr 6c 25 S 18f 4.55 .
3 Cr 6c 26 S 18f 4.55 .
3 Cr 6c 27 S 18f 2.40 .
3 Cr 6c 28 S 18f 4.55 .
3 Cr 6c 29 S 18f 2.40 .
3 Cr 6c 30 S 18f 2.40 .
4 Cr 6c 5 Cr 6c 5.48 .
4 Cr 6c 6 Cr 6c 8.69 .
4 Cr 6c 7 Cr 3b 5.29 .
4 Cr 6c 8 Cr 3b 6.39 .
4 Cr 6c 9 Cr 3b 3.48 .
4 Cr 6c 10 Cr 3a 2.74 .
4 Cr 6c 11 Cr 3a 6.44 .
4 Cr 6c 12 Cr 3a 6.39 .
4 Cr 6c 13 S 18f 2.41 .
4 Cr 6c 14 S 18f 2.41 .
4 Cr 6c 15 S 18f 4.47 .
4 Cr 6c 16 S 18f 2.41 .
4 Cr 6c 17 S 18f 4.47 .
4 Cr 6c 18 S 18f 4.47 .
4 Cr 6c 19 S 18f 6.89 .
4 Cr 6c 20 S 18f 6.89 .
4 Cr 6c 21 S 18f 7.03 .
4 Cr 6c 22 S 18f 6.89 .
4 Cr 6c 23 S 18f 7.03 .
4 Cr 6c 24 S 18f 7.03 .
4 Cr 6c 25 S 18f 4.56 .
4 Cr 6c 26 S 18f 4.56 .
4 Cr 6c 27 S 18f 2.38 .
4 Cr 6c 28 S 18f 4.56 .
4 Cr 6c 29 S 18f 2.38 .
4 Cr 6c 30 S 18f 2.38 .
5 Cr 6c 6 Cr 6c 4.35 .
5 Cr 6c 7 Cr 3b 5.29 .
5 Cr 6c 8 Cr 3b 6.28 .
5 Cr 6c 9 Cr 3b 6.39 .
5 Cr 6c 10 Cr 3a 2.74 .
5 Cr 6c 11 Cr 3a 3.48 .
5 Cr 6c 12 Cr 3a 3.48 .
5 Cr 6c 13 S 18f 7.03 .
5 Cr 6c 14 S 18f 7.03 .
5 Cr 6c 15 S 18f 6.89 .
5 Cr 6c 16 S 18f 7.03 .
5 Cr 6c 17 S 18f 6.89 .
5 Cr 6c 18 S 18f 6.89 .
5 Cr 6c 19 S 18f 4.47 .
5 Cr 6c 20 S 18f 4.47 .
5 Cr 6c 21 S 18f 2.41 .
5 Cr 6c 22 S 18f 4.47 .
5 Cr 6c 23 S 18f 2.41 .
5 Cr 6c 24 S 18f 2.41 .
5 Cr 6c 25 S 18f 2.38 .
5 Cr 6c 26 S 18f 2.38 .
5 Cr 6c 27 S 18f 4.56 .
5 Cr 6c 28 S 18f 2.38 .
5 Cr 6c 29 S 18f 4.56 .
5 Cr 6c 30 S 18f 4.56 .
6 Cr 6c 7 Cr 3b 4.39 .
6 Cr 6c 8 Cr 3b 4.35 .
6 Cr 6c 9 Cr 3b 8.69 .
6 Cr 6c 10 Cr 3a 6.39 .
6 Cr 6c 11 Cr 3a 4.39 .
6 Cr 6c 12 Cr 3a 2.74 .
6 Cr 6c 13 S 18f 7.02 .
6 Cr 6c 14 S 18f 7.02 .
6 Cr 6c 15 S 18f 4.48 .
6 Cr 6c 16 S 18f 7.02 .
6 Cr 6c 17 S 18f 4.48 .
6 Cr 6c 18 S 18f 4.48 .
6 Cr 6c 19 S 18f 2.38 .
6 Cr 6c 20 S 18f 2.38 .
6 Cr 6c 21 S 18f 2.38 .
6 Cr 6c 22 S 18f 2.38 .
6 Cr 6c 23 S 18f 2.38 .
6 Cr 6c 24 S 18f 2.38 .
6 Cr 6c 25 S 18f 4.48 .
6 Cr 6c 26 S 18f 4.48 .
6 Cr 6c 27 S 18f 7.02 .
6 Cr 6c 28 S 18f 4.48 .
6 Cr 6c 29 S 18f 7.02 .
6 Cr 6c 30 S 18f 7.02 .
7 Cr 3b 8 Cr 3b 3.48 .
7 Cr 3b 9 Cr 3b 6.44 .
7 Cr 3b 10 Cr 3a 8.03 .
7 Cr 3b 11 Cr 3a 6.39 .
7 Cr 3b 12 Cr 3a 6.44 .
7 Cr 3b 13 S 18f 4.55 .
7 Cr 3b 14 S 18f 4.55 .
7 Cr 3b 15 S 18f 2.40 .
7 Cr 3b 16 S 18f 4.55 .
7 Cr 3b 17 S 18f 2.40 .
7 Cr 3b 18 S 18f 2.40 .
7 Cr 3b 19 S 18f 2.40 .
7 Cr 3b 20 S 18f 2.40 .
7 Cr 3b 21 S 18f 4.55 .
7 Cr 3b 22 S 18f 2.40 .
7 Cr 3b 23 S 18f 4.55 .
7 Cr 3b 24 S 18f 4.55 .
7 Cr 3b 25 S 18f 6.94 .
7 Cr 3b 26 S 18f 6.94 .
7 Cr 3b 27 S 18f 6.94 .
7 Cr 3b 28 S 18f 6.94 .
7 Cr 3b 29 S 18f 6.94 .
7 Cr 3b 30 S 18f 6.94 .
8 Cr 3b 9 Cr 3b 5.48 .
8 Cr 3b 10 Cr 3a 8.69 .
8 Cr 3b 11 Cr 3a 5.29 .
8 Cr 3b 12 Cr 3a 6.39 .
8 Cr 3b 13 S 18f 4.56 .
8 Cr 3b 14 S 18f 4.56 .
8 Cr 3b 15 S 18f 2.38 .
8 Cr 3b 16 S 18f 4.56 .
8 Cr 3b 17 S 18f 2.38 .
8 Cr 3b 18 S 18f 2.38 .
8 Cr 3b 19 S 18f 2.41 .
8 Cr 3b 20 S 18f 2.41 .
8 Cr 3b 21 S 18f 4.47 .
8 Cr 3b 22 S 18f 2.41 .
8 Cr 3b 23 S 18f 4.47 .
8 Cr 3b 24 S 18f 4.47 .
8 Cr 3b 25 S 18f 6.89 .
8 Cr 3b 26 S 18f 6.89 .
8 Cr 3b 27 S 18f 7.03 .
8 Cr 3b 28 S 18f 6.89 .
8 Cr 3b 29 S 18f 7.03 .
8 Cr 3b 30 S 18f 7.03 .
9 Cr 3b 10 Cr 3a 4.35 .
9 Cr 3b 11 Cr 3a 5.29 .
9 Cr 3b 12 Cr 3a 6.28 .
9 Cr 3b 13 S 18f 2.38 .
9 Cr 3b 14 S 18f 2.38 .
9 Cr 3b 15 S 18f 4.56 .
9 Cr 3b 16 S 18f 2.38 .
9 Cr 3b 17 S 18f 4.56 .
9 Cr 3b 18 S 18f 4.56 .
9 Cr 3b 19 S 18f 7.03 .
9 Cr 3b 20 S 18f 7.03 .
9 Cr 3b 21 S 18f 6.89 .
9 Cr 3b 22 S 18f 7.03 .
9 Cr 3b 23 S 18f 6.89 .
9 Cr 3b 24 S 18f 6.89 .
9 Cr 3b 25 S 18f 4.47 .
9 Cr 3b 26 S 18f 4.47 .
9 Cr 3b 27 S 18f 2.41 .
9 Cr 3b 28 S 18f 4.47 .
9 Cr 3b 29 S 18f 2.41 .
9 Cr 3b 30 S 18f 2.41 .
10 Cr 3a 11 Cr 3a 4.39 .
10 Cr 3a 12 Cr 3a 4.35 .
10 Cr 3a 13 S 18f 4.48 .
10 Cr 3a 14 S 18f 4.48 .
10 Cr 3a 15 S 18f 7.02 .
10 Cr 3a 16 S 18f 4.48 .
10 Cr 3a 17 S 18f 7.02 .
10 Cr 3a 18 S 18f 7.02 .
10 Cr 3a 19 S 18f 7.02 .
10 Cr 3a 20 S 18f 7.02 .
10 Cr 3a 21 S 18f 4.48 .
10 Cr 3a 22 S 18f 7.02 .
10 Cr 3a 23 S 18f 4.48 .
10 Cr 3a 24 S 18f 4.48 .
10 Cr 3a 25 S 18f 2.38 .
10 Cr 3a 26 S 18f 2.38 .
10 Cr 3a 27 S 18f 2.38 .
10 Cr 3a 28 S 18f 2.38 .
10 Cr 3a 29 S 18f 2.38 .
10 Cr 3a 30 S 18f 2.38 .
11 Cr 3a 12 Cr 3a 3.48 .
11 Cr 3a 13 S 18f 6.94 .
11 Cr 3a 14 S 18f 6.94 .
11 Cr 3a 15 S 18f 6.94 .
11 Cr 3a 16 S 18f 6.94 .
11 Cr 3a 17 S 18f 6.94 .
11 Cr 3a 18 S 18f 6.94 .
11 Cr 3a 19 S 18f 4.55 .
11 Cr 3a 20 S 18f 4.55 .
11 Cr 3a 21 S 18f 2.40 .
11 Cr 3a 22 S 18f 4.55 .
11 Cr 3a 23 S 18f 2.40 .
11 Cr 3a 24 S 18f 2.40 .
11 Cr 3a 25 S 18f 2.40 .
11 Cr 3a 26 S 18f 2.40 .
11 Cr 3a 27 S 18f 4.55 .
11 Cr 3a 28 S 18f 2.40 .
11 Cr 3a 29 S 18f 4.55 .
11 Cr 3a 30 S 18f 4.55 .
12 Cr 3a 13 S 18f 6.89 .
12 Cr 3a 14 S 18f 6.89 .
12 Cr 3a 15 S 18f 7.03 .
12 Cr 3a 16 S 18f 6.89 .
12 Cr 3a 17 S 18f 7.03 .
12 Cr 3a 18 S 18f 7.03 .
12 Cr 3a 19 S 18f 4.56 .
12 Cr 3a 20 S 18f 4.56 .
12 Cr 3a 21 S 18f 2.38 .
12 Cr 3a 22 S 18f 4.56 .
12 Cr 3a 23 S 18f 2.38 .
12 Cr 3a 24 S 18f 2.38 .
12 Cr 3a 25 S 18f 2.41 .
12 Cr 3a 26 S 18f 2.41 .
12 Cr 3a 27 S 18f 4.47 .
12 Cr 3a 28 S 18f 2.41 .
12 Cr 3a 29 S 18f 4.47 .
12 Cr 3a 30 S 18f 4.47 .
13 S 18f 14 S 18f 3.38 .
13 S 18f 15 S 18f 3.37 .
13 S 18f 16 S 18f 3.38 .
13 S 18f 17 S 18f 3.37 .
13 S 18f 18 S 18f 3.48 .
13 S 18f 19 S 18f 6.39 .
13 S 18f 20 S 18f 5.36 .
13 S 18f 21 S 18f 8.22 .
13 S 18f 22 S 18f 6.33 .
13 S 18f 23 S 18f 8.22 .
13 S 18f 24 S 18f 8.18 .
13 S 18f 25 S 18f 6.39 .
13 S 18f 26 S 18f 6.33 .
13 S 18f 27 S 18f 3.29 .
13 S 18f 28 S 18f 5.36 .
13 S 18f 29 S 18f 3.29 .
13 S 18f 30 S 18f 3.29 .
14 S 18f 15 S 18f 3.37 .
14 S 18f 16 S 18f 3.38 .
14 S 18f 17 S 18f 3.48 .
14 S 18f 18 S 18f 3.37 .
14 S 18f 19 S 18f 6.33 .
14 S 18f 20 S 18f 6.39 .
14 S 18f 21 S 18f 8.22 .
14 S 18f 22 S 18f 5.36 .
14 S 18f 23 S 18f 8.18 .
14 S 18f 24 S 18f 8.22 .
14 S 18f 25 S 18f 5.36 .
14 S 18f 26 S 18f 6.39 .
14 S 18f 27 S 18f 3.29 .
14 S 18f 28 S 18f 6.33 .
14 S 18f 29 S 18f 3.29 .
14 S 18f 30 S 18f 3.29 .
15 S 18f 16 S 18f 3.48 .
15 S 18f 17 S 18f 3.38 .
15 S 18f 18 S 18f 3.38 .
15 S 18f 19 S 18f 3.29 .
15 S 18f 20 S 18f 3.29 .
15 S 18f 21 S 18f 6.39 .
15 S 18f 22 S 18f 3.29 .
15 S 18f 23 S 18f 5.36 .
15 S 18f 24 S 18f 6.33 .
15 S 18f 25 S 18f 8.22 .
15 S 18f 26 S 18f 8.22 .
15 S 18f 27 S 18f 6.39 .
15 S 18f 28 S 18f 8.18 .
15 S 18f 29 S 18f 6.33 .
15 S 18f 30 S 18f 5.36 .
16 S 18f 17 S 18f 3.37 .
16 S 18f 18 S 18f 3.37 .
16 S 18f 19 S 18f 5.36 .
16 S 18f 20 S 18f 6.33 .
16 S 18f 21 S 18f 8.18 .
16 S 18f 22 S 18f 6.39 .
16 S 18f 23 S 18f 8.22 .
16 S 18f 24 S 18f 8.22 .
16 S 18f 25 S 18f 6.33 .
16 S 18f 26 S 18f 5.36 .
16 S 18f 27 S 18f 3.29 .
16 S 18f 28 S 18f 6.39 .
16 S 18f 29 S 18f 3.29 .
16 S 18f 30 S 18f 3.29 .
17 S 18f 18 S 18f 3.38 .
17 S 18f 19 S 18f 3.29 .
17 S 18f 20 S 18f 3.29 .
17 S 18f 21 S 18f 6.33 .
17 S 18f 22 S 18f 3.29 .
17 S 18f 23 S 18f 6.39 .
17 S 18f 24 S 18f 5.36 .
17 S 18f 25 S 18f 8.22 .
17 S 18f 26 S 18f 8.18 .
17 S 18f 27 S 18f 5.36 .
17 S 18f 28 S 18f 8.22 .
17 S 18f 29 S 18f 6.39 .
17 S 18f 30 S 18f 6.33 .
18 S 18f 19 S 18f 3.29 .
18 S 18f 20 S 18f 3.29 .
18 S 18f 21 S 18f 5.36 .
18 S 18f 22 S 18f 3.29 .
18 S 18f 23 S 18f 6.33 .
18 S 18f 24 S 18f 6.39 .
18 S 18f 25 S 18f 8.18 .
18 S 18f 26 S 18f 8.22 .
18 S 18f 27 S 18f 6.33 .
18 S 18f 28 S 18f 8.22 .
18 S 18f 29 S 18f 5.36 .
18 S 18f 30 S 18f 6.39 .
19 S 18f 20 S 18f 3.38 .
19 S 18f 21 S 18f 3.37 .
19 S 18f 22 S 18f 3.38 .
19 S 18f 23 S 18f 3.37 .
19 S 18f 24 S 18f 3.48 .
19 S 18f 25 S 18f 6.39 .
19 S 18f 26 S 18f 5.36 .
19 S 18f 27 S 18f 8.22 .
19 S 18f 28 S 18f 6.33 .
19 S 18f 29 S 18f 8.22 .
19 S 18f 30 S 18f 8.18 .
20 S 18f 21 S 18f 3.37 .
20 S 18f 22 S 18f 3.38 .
20 S 18f 23 S 18f 3.48 .
20 S 18f 24 S 18f 3.37 .
20 S 18f 25 S 18f 6.33 .
20 S 18f 26 S 18f 6.39 .
20 S 18f 27 S 18f 8.22 .
20 S 18f 28 S 18f 5.36 .
20 S 18f 29 S 18f 8.18 .
20 S 18f 30 S 18f 8.22 .
21 S 18f 22 S 18f 3.48 .
21 S 18f 23 S 18f 3.38 .
21 S 18f 24 S 18f 3.38 .
21 S 18f 25 S 18f 3.29 .
21 S 18f 26 S 18f 3.29 .
21 S 18f 27 S 18f 6.39 .
21 S 18f 28 S 18f 3.29 .
21 S 18f 29 S 18f 5.36 .
21 S 18f 30 S 18f 6.33 .
22 S 18f 23 S 18f 3.37 .
22 S 18f 24 S 18f 3.37 .
22 S 18f 25 S 18f 5.36 .
22 S 18f 26 S 18f 6.33 .
22 S 18f 27 S 18f 8.18 .
22 S 18f 28 S 18f 6.39 .
22 S 18f 29 S 18f 8.22 .
22 S 18f 30 S 18f 8.22 .
23 S 18f 24 S 18f 3.38 .
23 S 18f 25 S 18f 3.29 .
23 S 18f 26 S 18f 3.29 .
23 S 18f 27 S 18f 6.33 .
23 S 18f 28 S 18f 3.29 .
23 S 18f 29 S 18f 6.39 .
23 S 18f 30 S 18f 5.36 .
24 S 18f 25 S 18f 3.29 .
24 S 18f 26 S 18f 3.29 .
24 S 18f 27 S 18f 5.36 .
24 S 18f 28 S 18f 3.29 .
24 S 18f 29 S 18f 6.33 .
24 S 18f 30 S 18f 6.39 .
25 S 18f 26 S 18f 3.38 .
25 S 18f 27 S 18f 3.37 .
25 S 18f 28 S 18f 3.38 .
25 S 18f 29 S 18f 3.37 .
25 S 18f 30 S 18f 3.48 .
26 S 18f 27 S 18f 3.37 .
26 S 18f 28 S 18f 3.38 .
26 S 18f 29 S 18f 3.48 .
26 S 18f 30 S 18f 3.37 .
27 S 18f 28 S 18f 3.48 .
27 S 18f 29 S 18f 3.38 .
27 S 18f 30 S 18f 3.38 .
28 S 18f 29 S 18f 3.37 .
28 S 18f 30 S 18f 3.37 .
29 S 18f 30 S 18f 3.38 .
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) = (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-555569
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