Material:

Ti3CoS6

ID:

MMD-1852

Explore database:

Compounds with the same formula: Ti3CoS6 (2 entries found)
Compounds with the same elements: Ti-Co-S (4 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

Ti3CoS6

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

4

Structure search

MP

Lattice parameters:

a (Å)

5.8605

b (Å)

5.8605

c (Å)

16.8830

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

502.174

Density (g/cm3)

3.918

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1210.1 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: Ti3CoS6

2 entries found

Compounds with the same elements: Ti-Co-S

4 entries found

Binary compounds in Ti-Co system

7 entries found

Binary compounds in Ti-S system

No entries found

Binary compounds in Co-S system

12 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.28 μB/cell

Averaged magnetic moment

0.11 μB/atom

Magnetic polarization, Js = μ0Ms

0.08 T (= 63.7 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 Ti 3b 0.666667 0.333333 0.833333 -0.01 . .
2 Ti 3b 0.333333 0.666667 0.836068 -0.04 . .
3 Ti 3b 0.666667 0.333333 0.163932 -0.04 . .
4 Ti 6c 0.333333 0.666667 0.166667 -0.01 . .
5 Ti 6c 0.000000 0.000000 0.169402 -0.04 . .
6 Ti 6c 0.333333 0.666667 0.497265 -0.04 . .
7 Ti 6c 0.000000 0.000000 0.500000 -0.01 . .
8 Ti 6c 0.666667 0.333333 0.502735 -0.04 . .
9 Ti 6c 0.000000 0.000000 0.830598 -0.04 . .
10 Co 3a 0.000000 0.000000 0.000000 1.05 . .
11 Co 3a 0.666667 0.333333 0.333333 1.05 . .
12 Co 3a 0.333333 0.666667 0.666667 1.05 . .
13 S 18f 0.329163 0.002130 0.919806 0.02 . .
14 S 18f 0.672967 0.670837 0.919806 0.02 . .
15 S 18f 0.997870 0.327033 0.919806 0.02 . .
16 S 18f 0.002130 0.672967 0.080194 0.02 . .
17 S 18f 0.327033 0.329163 0.080194 0.02 . .
18 S 18f 0.670837 0.997870 0.080194 0.02 . .
19 S 18f 0.995830 0.335463 0.253139 0.02 . .
20 S 18f 0.339634 0.004170 0.253139 0.02 . .
21 S 18f 0.664537 0.660366 0.253139 0.02 . .
22 S 18f 0.668797 0.006300 0.413527 0.02 . .
23 S 18f 0.993700 0.662497 0.413527 0.02 . .
24 S 18f 0.337503 0.331203 0.413527 0.02 . .
25 S 18f 0.662497 0.668797 0.586473 0.02 . .
26 S 18f 0.006300 0.337503 0.586473 0.02 . .
27 S 18f 0.331203 0.993700 0.586473 0.02 . .
28 S 18f 0.335463 0.339634 0.746861 0.02 . .
29 S 18f 0.660366 0.995830 0.746861 0.02 . .
30 S 18f 0.004170 0.664537 0.746861 0.02 . .
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 Ti 3b 2 Ti 3b 3.38 .
1 Ti 3b 3 Ti 3b 5.58 .
1 Ti 3b 4 Ti 6c 6.57 .
1 Ti 3b 5 Ti 6c 6.61 .
1 Ti 3b 6 Ti 6c 6.61 .
1 Ti 3b 7 Ti 6c 6.57 .
1 Ti 3b 8 Ti 6c 5.58 .
1 Ti 3b 9 Ti 6c 3.38 .
1 Ti 3b 10 Co 3a 4.40 .
1 Ti 3b 11 Co 3a 8.44 .
1 Ti 3b 12 Co 3a 4.40 .
1 Ti 3b 13 S 18f 2.44 .
1 Ti 3b 14 S 18f 2.44 .
1 Ti 3b 15 S 18f 2.44 .
1 Ti 3b 16 S 18f 4.61 .
1 Ti 3b 17 S 18f 4.61 .
1 Ti 3b 18 S 18f 4.61 .
1 Ti 3b 19 S 18f 7.34 .
1 Ti 3b 20 S 18f 7.34 .
1 Ti 3b 21 S 18f 7.34 .
1 Ti 3b 22 S 18f 7.34 .
1 Ti 3b 23 S 18f 7.34 .
1 Ti 3b 24 S 18f 7.34 .
1 Ti 3b 25 S 18f 4.61 .
1 Ti 3b 26 S 18f 4.61 .
1 Ti 3b 27 S 18f 4.61 .
1 Ti 3b 28 S 18f 2.44 .
1 Ti 3b 29 S 18f 2.44 .
1 Ti 3b 30 S 18f 2.44 .
2 Ti 3b 3 Ti 3b 6.49 .
2 Ti 3b 4 Ti 6c 5.58 .
2 Ti 3b 5 Ti 6c 6.57 .
2 Ti 3b 6 Ti 6c 5.72 .
2 Ti 3b 7 Ti 6c 6.61 .
2 Ti 3b 8 Ti 6c 6.57 .
2 Ti 3b 9 Ti 6c 3.38 .
2 Ti 3b 10 Co 3a 4.37 .
2 Ti 3b 11 Co 3a 9.05 .
2 Ti 3b 12 Co 3a 2.86 .
2 Ti 3b 13 S 18f 2.43 .
2 Ti 3b 14 S 18f 2.43 .
2 Ti 3b 15 S 18f 2.43 .
2 Ti 3b 16 S 18f 4.56 .
2 Ti 3b 17 S 18f 4.56 .
2 Ti 3b 18 S 18f 4.56 .
2 Ti 3b 19 S 18f 7.31 .
2 Ti 3b 20 S 18f 7.31 .
2 Ti 3b 21 S 18f 7.31 .
2 Ti 3b 22 S 18f 7.40 .
2 Ti 3b 23 S 18f 7.40 .
2 Ti 3b 24 S 18f 7.40 .
2 Ti 3b 25 S 18f 4.63 .
2 Ti 3b 26 S 18f 4.63 .
2 Ti 3b 27 S 18f 4.63 .
2 Ti 3b 28 S 18f 2.44 .
2 Ti 3b 29 S 18f 2.44 .
2 Ti 3b 30 S 18f 2.44 .
3 Ti 3b 4 Ti 6c 3.38 .
3 Ti 3b 5 Ti 6c 3.38 .
3 Ti 3b 6 Ti 6c 6.57 .
3 Ti 3b 7 Ti 6c 6.61 .
3 Ti 3b 8 Ti 6c 5.72 .
3 Ti 3b 9 Ti 6c 6.57 .
3 Ti 3b 10 Co 3a 4.37 .
3 Ti 3b 11 Co 3a 2.86 .
3 Ti 3b 12 Co 3a 9.05 .
3 Ti 3b 13 S 18f 4.56 .
3 Ti 3b 14 S 18f 4.56 .
3 Ti 3b 15 S 18f 4.56 .
3 Ti 3b 16 S 18f 2.43 .
3 Ti 3b 17 S 18f 2.43 .
3 Ti 3b 18 S 18f 2.43 .
3 Ti 3b 19 S 18f 2.44 .
3 Ti 3b 20 S 18f 2.44 .
3 Ti 3b 21 S 18f 2.44 .
3 Ti 3b 22 S 18f 4.63 .
3 Ti 3b 23 S 18f 4.63 .
3 Ti 3b 24 S 18f 4.63 .
3 Ti 3b 25 S 18f 7.40 .
3 Ti 3b 26 S 18f 7.40 .
3 Ti 3b 27 S 18f 7.40 .
3 Ti 3b 28 S 18f 7.31 .
3 Ti 3b 29 S 18f 7.31 .
3 Ti 3b 30 S 18f 7.31 .
4 Ti 6c 5 Ti 6c 3.38 .
4 Ti 6c 6 Ti 6c 5.58 .
4 Ti 6c 7 Ti 6c 6.57 .
4 Ti 6c 8 Ti 6c 6.61 .
4 Ti 6c 9 Ti 6c 6.61 .
4 Ti 6c 10 Co 3a 4.40 .
4 Ti 6c 11 Co 3a 4.40 .
4 Ti 6c 12 Co 3a 8.44 .
4 Ti 6c 13 S 18f 4.61 .
4 Ti 6c 14 S 18f 4.61 .
4 Ti 6c 15 S 18f 4.61 .
4 Ti 6c 16 S 18f 2.44 .
4 Ti 6c 17 S 18f 2.44 .
4 Ti 6c 18 S 18f 2.44 .
4 Ti 6c 19 S 18f 2.44 .
4 Ti 6c 20 S 18f 2.44 .
4 Ti 6c 21 S 18f 2.44 .
4 Ti 6c 22 S 18f 4.61 .
4 Ti 6c 23 S 18f 4.61 .
4 Ti 6c 24 S 18f 4.61 .
4 Ti 6c 25 S 18f 7.34 .
4 Ti 6c 26 S 18f 7.34 .
4 Ti 6c 27 S 18f 7.34 .
4 Ti 6c 28 S 18f 7.34 .
4 Ti 6c 29 S 18f 7.34 .
4 Ti 6c 30 S 18f 7.34 .
5 Ti 6c 6 Ti 6c 6.49 .
5 Ti 6c 7 Ti 6c 5.58 .
5 Ti 6c 8 Ti 6c 6.57 .
5 Ti 6c 9 Ti 6c 5.72 .
5 Ti 6c 10 Co 3a 2.86 .
5 Ti 6c 11 Co 3a 4.37 .
5 Ti 6c 12 Co 3a 9.05 .
5 Ti 6c 13 S 18f 4.63 .
5 Ti 6c 14 S 18f 4.63 .
5 Ti 6c 15 S 18f 4.63 .
5 Ti 6c 16 S 18f 2.44 .
5 Ti 6c 17 S 18f 2.44 .
5 Ti 6c 18 S 18f 2.44 .
5 Ti 6c 19 S 18f 2.43 .
5 Ti 6c 20 S 18f 2.43 .
5 Ti 6c 21 S 18f 2.43 .
5 Ti 6c 22 S 18f 4.56 .
5 Ti 6c 23 S 18f 4.56 .
5 Ti 6c 24 S 18f 4.56 .
5 Ti 6c 25 S 18f 7.31 .
5 Ti 6c 26 S 18f 7.31 .
5 Ti 6c 27 S 18f 7.31 .
5 Ti 6c 28 S 18f 7.40 .
5 Ti 6c 29 S 18f 7.40 .
5 Ti 6c 30 S 18f 7.40 .
6 Ti 6c 7 Ti 6c 3.38 .
6 Ti 6c 8 Ti 6c 3.38 .
6 Ti 6c 9 Ti 6c 6.57 .
6 Ti 6c 10 Co 3a 9.05 .
6 Ti 6c 11 Co 3a 4.37 .
6 Ti 6c 12 Co 3a 2.86 .
6 Ti 6c 13 S 18f 7.40 .
6 Ti 6c 14 S 18f 7.40 .
6 Ti 6c 15 S 18f 7.40 .
6 Ti 6c 16 S 18f 7.31 .
6 Ti 6c 17 S 18f 7.31 .
6 Ti 6c 18 S 18f 7.31 .
6 Ti 6c 19 S 18f 4.56 .
6 Ti 6c 20 S 18f 4.56 .
6 Ti 6c 21 S 18f 4.56 .
6 Ti 6c 22 S 18f 2.43 .
6 Ti 6c 23 S 18f 2.43 .
6 Ti 6c 24 S 18f 2.43 .
6 Ti 6c 25 S 18f 2.44 .
6 Ti 6c 26 S 18f 2.44 .
6 Ti 6c 27 S 18f 2.44 .
6 Ti 6c 28 S 18f 4.63 .
6 Ti 6c 29 S 18f 4.63 .
6 Ti 6c 30 S 18f 4.63 .
7 Ti 6c 8 Ti 6c 3.38 .
7 Ti 6c 9 Ti 6c 5.58 .
7 Ti 6c 10 Co 3a 8.44 .
7 Ti 6c 11 Co 3a 4.40 .
7 Ti 6c 12 Co 3a 4.40 .
7 Ti 6c 13 S 18f 7.34 .
7 Ti 6c 14 S 18f 7.34 .
7 Ti 6c 15 S 18f 7.34 .
7 Ti 6c 16 S 18f 7.34 .
7 Ti 6c 17 S 18f 7.34 .
7 Ti 6c 18 S 18f 7.34 .
7 Ti 6c 19 S 18f 4.61 .
7 Ti 6c 20 S 18f 4.61 .
7 Ti 6c 21 S 18f 4.61 .
7 Ti 6c 22 S 18f 2.44 .
7 Ti 6c 23 S 18f 2.44 .
7 Ti 6c 24 S 18f 2.44 .
7 Ti 6c 25 S 18f 2.44 .
7 Ti 6c 26 S 18f 2.44 .
7 Ti 6c 27 S 18f 2.44 .
7 Ti 6c 28 S 18f 4.61 .
7 Ti 6c 29 S 18f 4.61 .
7 Ti 6c 30 S 18f 4.61 .
8 Ti 6c 9 Ti 6c 6.49 .
8 Ti 6c 10 Co 3a 9.05 .
8 Ti 6c 11 Co 3a 2.86 .
8 Ti 6c 12 Co 3a 4.37 .
8 Ti 6c 13 S 18f 7.31 .
8 Ti 6c 14 S 18f 7.31 .
8 Ti 6c 15 S 18f 7.31 .
8 Ti 6c 16 S 18f 7.40 .
8 Ti 6c 17 S 18f 7.40 .
8 Ti 6c 18 S 18f 7.40 .
8 Ti 6c 19 S 18f 4.63 .
8 Ti 6c 20 S 18f 4.63 .
8 Ti 6c 21 S 18f 4.63 .
8 Ti 6c 22 S 18f 2.44 .
8 Ti 6c 23 S 18f 2.44 .
8 Ti 6c 24 S 18f 2.44 .
8 Ti 6c 25 S 18f 2.43 .
8 Ti 6c 26 S 18f 2.43 .
8 Ti 6c 27 S 18f 2.43 .
8 Ti 6c 28 S 18f 4.56 .
8 Ti 6c 29 S 18f 4.56 .
8 Ti 6c 30 S 18f 4.56 .
9 Ti 6c 10 Co 3a 2.86 .
9 Ti 6c 11 Co 3a 9.05 .
9 Ti 6c 12 Co 3a 4.37 .
9 Ti 6c 13 S 18f 2.44 .
9 Ti 6c 14 S 18f 2.44 .
9 Ti 6c 15 S 18f 2.44 .
9 Ti 6c 16 S 18f 4.63 .
9 Ti 6c 17 S 18f 4.63 .
9 Ti 6c 18 S 18f 4.63 .
9 Ti 6c 19 S 18f 7.40 .
9 Ti 6c 20 S 18f 7.40 .
9 Ti 6c 21 S 18f 7.40 .
9 Ti 6c 22 S 18f 7.31 .
9 Ti 6c 23 S 18f 7.31 .
9 Ti 6c 24 S 18f 7.31 .
9 Ti 6c 25 S 18f 4.56 .
9 Ti 6c 26 S 18f 4.56 .
9 Ti 6c 27 S 18f 4.56 .
9 Ti 6c 28 S 18f 2.43 .
9 Ti 6c 29 S 18f 2.43 .
9 Ti 6c 30 S 18f 2.43 .
10 Co 3a 11 Co 3a 6.57 .
10 Co 3a 12 Co 3a 6.57 .
10 Co 3a 13 S 18f 2.35 .
10 Co 3a 14 S 18f 2.35 .
10 Co 3a 15 S 18f 2.35 .
10 Co 3a 16 S 18f 2.35 .
10 Co 3a 17 S 18f 2.35 .
10 Co 3a 18 S 18f 2.35 .
10 Co 3a 19 S 18f 4.71 .
10 Co 3a 20 S 18f 4.71 .
10 Co 3a 21 S 18f 4.71 .
10 Co 3a 22 S 18f 7.25 .
10 Co 3a 23 S 18f 7.25 .
10 Co 3a 24 S 18f 7.25 .
10 Co 3a 25 S 18f 7.25 .
10 Co 3a 26 S 18f 7.25 .
10 Co 3a 27 S 18f 7.25 .
10 Co 3a 28 S 18f 4.71 .
10 Co 3a 29 S 18f 4.71 .
10 Co 3a 30 S 18f 4.71 .
11 Co 3a 12 Co 3a 6.57 .
11 Co 3a 13 S 18f 7.25 .
11 Co 3a 14 S 18f 7.25 .
11 Co 3a 15 S 18f 7.25 .
11 Co 3a 16 S 18f 4.71 .
11 Co 3a 17 S 18f 4.71 .
11 Co 3a 18 S 18f 4.71 .
11 Co 3a 19 S 18f 2.35 .
11 Co 3a 20 S 18f 2.35 .
11 Co 3a 21 S 18f 2.35 .
11 Co 3a 22 S 18f 2.35 .
11 Co 3a 23 S 18f 2.35 .
11 Co 3a 24 S 18f 2.35 .
11 Co 3a 25 S 18f 4.71 .
11 Co 3a 26 S 18f 4.71 .
11 Co 3a 27 S 18f 4.71 .
11 Co 3a 28 S 18f 7.25 .
11 Co 3a 29 S 18f 7.25 .
11 Co 3a 30 S 18f 7.25 .
12 Co 3a 13 S 18f 4.71 .
12 Co 3a 14 S 18f 4.71 .
12 Co 3a 15 S 18f 4.71 .
12 Co 3a 16 S 18f 7.25 .
12 Co 3a 17 S 18f 7.25 .
12 Co 3a 18 S 18f 7.25 .
12 Co 3a 19 S 18f 7.25 .
12 Co 3a 20 S 18f 7.25 .
12 Co 3a 21 S 18f 7.25 .
12 Co 3a 22 S 18f 4.71 .
12 Co 3a 23 S 18f 4.71 .
12 Co 3a 24 S 18f 4.71 .
12 Co 3a 25 S 18f 2.35 .
12 Co 3a 26 S 18f 2.35 .
12 Co 3a 27 S 18f 2.35 .
12 Co 3a 28 S 18f 2.35 .
12 Co 3a 29 S 18f 2.35 .
12 Co 3a 30 S 18f 2.35 .
13 S 18f 14 S 18f 3.33 .
13 S 18f 15 S 18f 3.33 .
13 S 18f 16 S 18f 3.32 .
13 S 18f 17 S 18f 3.32 .
13 S 18f 18 S 18f 3.38 .
13 S 18f 19 S 18f 6.57 .
13 S 18f 20 S 18f 5.63 .
13 S 18f 21 S 18f 6.54 .
13 S 18f 22 S 18f 8.57 .
13 S 18f 23 S 18f 8.57 .
13 S 18f 24 S 18f 8.55 .
13 S 18f 25 S 18f 6.57 .
13 S 18f 26 S 18f 6.54 .
13 S 18f 27 S 18f 5.63 .
13 S 18f 28 S 18f 3.52 .
13 S 18f 29 S 18f 3.52 .
13 S 18f 30 S 18f 3.51 .
14 S 18f 15 S 18f 3.33 .
14 S 18f 16 S 18f 3.32 .
14 S 18f 17 S 18f 3.38 .
14 S 18f 18 S 18f 3.32 .
14 S 18f 19 S 18f 6.54 .
14 S 18f 20 S 18f 6.57 .
14 S 18f 21 S 18f 5.63 .
14 S 18f 22 S 18f 8.57 .
14 S 18f 23 S 18f 8.55 .
14 S 18f 24 S 18f 8.57 .
14 S 18f 25 S 18f 5.63 .
14 S 18f 26 S 18f 6.57 .
14 S 18f 27 S 18f 6.54 .
14 S 18f 28 S 18f 3.52 .
14 S 18f 29 S 18f 3.51 .
14 S 18f 30 S 18f 3.52 .
15 S 18f 16 S 18f 3.38 .
15 S 18f 17 S 18f 3.32 .
15 S 18f 18 S 18f 3.32 .
15 S 18f 19 S 18f 5.63 .
15 S 18f 20 S 18f 6.54 .
15 S 18f 21 S 18f 6.57 .
15 S 18f 22 S 18f 8.55 .
15 S 18f 23 S 18f 8.57 .
15 S 18f 24 S 18f 8.57 .
15 S 18f 25 S 18f 6.54 .
15 S 18f 26 S 18f 5.63 .
15 S 18f 27 S 18f 6.57 .
15 S 18f 28 S 18f 3.51 .
15 S 18f 29 S 18f 3.52 .
15 S 18f 30 S 18f 3.52 .
16 S 18f 17 S 18f 3.33 .
16 S 18f 18 S 18f 3.33 .
16 S 18f 19 S 18f 3.52 .
16 S 18f 20 S 18f 3.52 .
16 S 18f 21 S 18f 3.51 .
16 S 18f 22 S 18f 6.57 .
16 S 18f 23 S 18f 5.63 .
16 S 18f 24 S 18f 6.54 .
16 S 18f 25 S 18f 8.57 .
16 S 18f 26 S 18f 8.57 .
16 S 18f 27 S 18f 8.55 .
16 S 18f 28 S 18f 6.57 .
16 S 18f 29 S 18f 6.54 .
16 S 18f 30 S 18f 5.63 .
17 S 18f 18 S 18f 3.33 .
17 S 18f 19 S 18f 3.52 .
17 S 18f 20 S 18f 3.51 .
17 S 18f 21 S 18f 3.52 .
17 S 18f 22 S 18f 6.54 .
17 S 18f 23 S 18f 6.57 .
17 S 18f 24 S 18f 5.63 .
17 S 18f 25 S 18f 8.57 .
17 S 18f 26 S 18f 8.55 .
17 S 18f 27 S 18f 8.57 .
17 S 18f 28 S 18f 5.63 .
17 S 18f 29 S 18f 6.57 .
17 S 18f 30 S 18f 6.54 .
18 S 18f 19 S 18f 3.51 .
18 S 18f 20 S 18f 3.52 .
18 S 18f 21 S 18f 3.52 .
18 S 18f 22 S 18f 5.63 .
18 S 18f 23 S 18f 6.54 .
18 S 18f 24 S 18f 6.57 .
18 S 18f 25 S 18f 8.55 .
18 S 18f 26 S 18f 8.57 .
18 S 18f 27 S 18f 8.57 .
18 S 18f 28 S 18f 6.54 .
18 S 18f 29 S 18f 5.63 .
18 S 18f 30 S 18f 6.57 .
19 S 18f 20 S 18f 3.33 .
19 S 18f 21 S 18f 3.33 .
19 S 18f 22 S 18f 3.32 .
19 S 18f 23 S 18f 3.32 .
19 S 18f 24 S 18f 3.38 .
19 S 18f 25 S 18f 6.57 .
19 S 18f 26 S 18f 5.63 .
19 S 18f 27 S 18f 6.54 .
19 S 18f 28 S 18f 8.57 .
19 S 18f 29 S 18f 8.57 .
19 S 18f 30 S 18f 8.55 .
20 S 18f 21 S 18f 3.33 .
20 S 18f 22 S 18f 3.32 .
20 S 18f 23 S 18f 3.38 .
20 S 18f 24 S 18f 3.32 .
20 S 18f 25 S 18f 6.54 .
20 S 18f 26 S 18f 6.57 .
20 S 18f 27 S 18f 5.63 .
20 S 18f 28 S 18f 8.57 .
20 S 18f 29 S 18f 8.55 .
20 S 18f 30 S 18f 8.57 .
21 S 18f 22 S 18f 3.38 .
21 S 18f 23 S 18f 3.32 .
21 S 18f 24 S 18f 3.32 .
21 S 18f 25 S 18f 5.63 .
21 S 18f 26 S 18f 6.54 .
21 S 18f 27 S 18f 6.57 .
21 S 18f 28 S 18f 8.55 .
21 S 18f 29 S 18f 8.57 .
21 S 18f 30 S 18f 8.57 .
22 S 18f 23 S 18f 3.33 .
22 S 18f 24 S 18f 3.33 .
22 S 18f 25 S 18f 3.52 .
22 S 18f 26 S 18f 3.52 .
22 S 18f 27 S 18f 3.51 .
22 S 18f 28 S 18f 6.57 .
22 S 18f 29 S 18f 5.63 .
22 S 18f 30 S 18f 6.54 .
23 S 18f 24 S 18f 3.33 .
23 S 18f 25 S 18f 3.52 .
23 S 18f 26 S 18f 3.51 .
23 S 18f 27 S 18f 3.52 .
23 S 18f 28 S 18f 6.54 .
23 S 18f 29 S 18f 6.57 .
23 S 18f 30 S 18f 5.63 .
24 S 18f 25 S 18f 3.51 .
24 S 18f 26 S 18f 3.52 .
24 S 18f 27 S 18f 3.52 .
24 S 18f 28 S 18f 5.63 .
24 S 18f 29 S 18f 6.54 .
24 S 18f 30 S 18f 6.57 .
25 S 18f 26 S 18f 3.33 .
25 S 18f 27 S 18f 3.33 .
25 S 18f 28 S 18f 3.32 .
25 S 18f 29 S 18f 3.32 .
25 S 18f 30 S 18f 3.38 .
26 S 18f 27 S 18f 3.33 .
26 S 18f 28 S 18f 3.32 .
26 S 18f 29 S 18f 3.38 .
26 S 18f 30 S 18f 3.32 .
27 S 18f 28 S 18f 3.38 .
27 S 18f 29 S 18f 3.32 .
27 S 18f 30 S 18f 3.32 .
28 S 18f 29 S 18f 3.33 .
28 S 18f 30 S 18f 3.33 .
29 S 18f 30 S 18f 3.33 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

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-1217185
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