Material:

V3NiS6

ID:

MMD-3472

Explore database:

Compounds with the same formula: V3NiS6 (1 entry found)
Compounds with the same elements: V-Ni-S (3 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

V3NiS6

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)

5.6216

b (Å)

5.6216

c (Å)

17.1902

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

470.470

Density (g/cm3)

4.277

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-810.0 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: V3NiS6

1 entry found

Compounds with the same elements: V-Ni-S

3 entries found

Binary compounds in V-Ni system

7 entries found

Binary compounds in V-S system

No entries found

Binary compounds in Ni-S system

25 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.43 μB/cell

Averaged magnetic moment

0.15 μB/atom

Magnetic polarization, Js = μ0Ms

0.11 T (= 87.5 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 V 3a 0.000000 0.000000 0.000000 -0.56 . .
2 V 3a 0.666667 0.333333 0.003817 0.70 . .
3 V 3a 0.000000 0.000000 0.329516 0.70 . .
4 V 6c 0.666667 0.333333 0.333333 -0.56 . .
5 V 6c 0.333333 0.666667 0.337150 0.70 . .
6 V 6c 0.666667 0.333333 0.662850 0.70 . .
7 V 6c 0.333333 0.666667 0.666667 -0.56 . .
8 V 6c 0.000000 0.000000 0.670484 0.70 . .
9 V 6c 0.333333 0.666667 0.996183 0.70 . .
10 Ni 3b 0.333333 0.666667 0.166667 0.39 . .
11 Ni 3b 0.000000 0.000000 0.500000 0.39 . .
12 Ni 3b 0.666667 0.333333 0.833333 0.39 . .
13 S 18f 0.336856 0.335667 0.248940 0.01 . .
14 S 18f 0.998811 0.663144 0.248940 0.01 . .
15 S 18f 0.664333 0.001189 0.248940 0.01 . .
16 S 18f 0.002333 0.332144 0.084394 0.01 . .
17 S 18f 0.667856 0.670189 0.084394 0.01 . .
18 S 18f 0.329811 0.997667 0.084394 0.01 . .
19 S 18f 0.003522 0.669000 0.582273 0.01 . .
20 S 18f 0.665477 0.996478 0.582273 0.01 . .
21 S 18f 0.331000 0.334523 0.582273 0.01 . .
22 S 18f 0.669000 0.665477 0.417727 0.01 . .
23 S 18f 0.334523 0.003522 0.417727 0.01 . .
24 S 18f 0.996478 0.331000 0.417727 0.01 . .
25 S 18f 0.670189 0.002333 0.915606 0.01 . .
26 S 18f 0.332144 0.329811 0.915606 0.01 . .
27 S 18f 0.997667 0.667856 0.915606 0.01 . .
28 S 18f 0.335667 0.998811 0.751060 0.01 . .
29 S 18f 0.001189 0.336856 0.751060 0.01 . .
30 S 18f 0.663144 0.664333 0.751060 0.01 . .
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 V 3a 2 V 3a 3.25 .
1 V 3a 3 V 3a 5.66 .
1 V 3a 4 V 6c 6.59 .
1 V 3a 5 V 6c 6.64 .
1 V 3a 6 V 6c 6.64 .
1 V 3a 7 V 6c 6.59 .
1 V 3a 8 V 6c 5.66 .
1 V 3a 9 V 6c 3.25 .
1 V 3a 10 Ni 3b 4.33 .
1 V 3a 11 Ni 3b 8.60 .
1 V 3a 12 Ni 3b 4.33 .
1 V 3a 13 S 18f 4.68 .
1 V 3a 14 S 18f 4.68 .
1 V 3a 15 S 18f 4.68 .
1 V 3a 16 S 18f 2.36 .
1 V 3a 17 S 18f 2.36 .
1 V 3a 18 S 18f 2.36 .
1 V 3a 19 S 18f 7.42 .
1 V 3a 20 S 18f 7.42 .
1 V 3a 21 S 18f 7.42 .
1 V 3a 22 S 18f 7.42 .
1 V 3a 23 S 18f 7.42 .
1 V 3a 24 S 18f 7.42 .
1 V 3a 25 S 18f 2.36 .
1 V 3a 26 S 18f 2.36 .
1 V 3a 27 S 18f 2.36 .
1 V 3a 28 S 18f 4.68 .
1 V 3a 29 S 18f 4.68 .
1 V 3a 30 S 18f 4.68 .
2 V 3a 3 V 3a 6.47 .
2 V 3a 4 V 6c 5.66 .
2 V 3a 5 V 6c 6.59 .
2 V 3a 6 V 6c 5.86 .
2 V 3a 7 V 6c 6.64 .
2 V 3a 8 V 6c 6.59 .
2 V 3a 9 V 6c 3.25 .
2 V 3a 10 Ni 3b 4.29 .
2 V 3a 11 Ni 3b 9.13 .
2 V 3a 12 Ni 3b 2.93 .
2 V 3a 13 S 18f 4.61 .
2 V 3a 14 S 18f 4.61 .
2 V 3a 15 S 18f 4.61 .
2 V 3a 16 S 18f 2.34 .
2 V 3a 17 S 18f 2.34 .
2 V 3a 18 S 18f 2.34 .
2 V 3a 19 S 18f 7.49 .
2 V 3a 20 S 18f 7.49 .
2 V 3a 21 S 18f 7.49 .
2 V 3a 22 S 18f 7.35 .
2 V 3a 23 S 18f 7.35 .
2 V 3a 24 S 18f 7.35 .
2 V 3a 25 S 18f 2.41 .
2 V 3a 26 S 18f 2.41 .
2 V 3a 27 S 18f 2.41 .
2 V 3a 28 S 18f 4.73 .
2 V 3a 29 S 18f 4.73 .
2 V 3a 30 S 18f 4.73 .
3 V 3a 4 V 6c 3.25 .
3 V 3a 5 V 6c 3.25 .
3 V 3a 6 V 6c 6.59 .
3 V 3a 7 V 6c 6.64 .
3 V 3a 8 V 6c 5.86 .
3 V 3a 9 V 6c 6.59 .
3 V 3a 10 Ni 3b 4.29 .
3 V 3a 11 Ni 3b 2.93 .
3 V 3a 12 Ni 3b 9.13 .
3 V 3a 13 S 18f 2.34 .
3 V 3a 14 S 18f 2.34 .
3 V 3a 15 S 18f 2.34 .
3 V 3a 16 S 18f 4.61 .
3 V 3a 17 S 18f 4.61 .
3 V 3a 18 S 18f 4.61 .
3 V 3a 19 S 18f 4.73 .
3 V 3a 20 S 18f 4.73 .
3 V 3a 21 S 18f 4.73 .
3 V 3a 22 S 18f 2.41 .
3 V 3a 23 S 18f 2.41 .
3 V 3a 24 S 18f 2.41 .
3 V 3a 25 S 18f 7.35 .
3 V 3a 26 S 18f 7.35 .
3 V 3a 27 S 18f 7.35 .
3 V 3a 28 S 18f 7.49 .
3 V 3a 29 S 18f 7.49 .
3 V 3a 30 S 18f 7.49 .
4 V 6c 5 V 6c 3.25 .
4 V 6c 6 V 6c 5.66 .
4 V 6c 7 V 6c 6.59 .
4 V 6c 8 V 6c 6.64 .
4 V 6c 9 V 6c 6.64 .
4 V 6c 10 Ni 3b 4.33 .
4 V 6c 11 Ni 3b 4.33 .
4 V 6c 12 Ni 3b 8.60 .
4 V 6c 13 S 18f 2.36 .
4 V 6c 14 S 18f 2.36 .
4 V 6c 15 S 18f 2.36 .
4 V 6c 16 S 18f 4.68 .
4 V 6c 17 S 18f 4.68 .
4 V 6c 18 S 18f 4.68 .
4 V 6c 19 S 18f 4.68 .
4 V 6c 20 S 18f 4.68 .
4 V 6c 21 S 18f 4.68 .
4 V 6c 22 S 18f 2.36 .
4 V 6c 23 S 18f 2.36 .
4 V 6c 24 S 18f 2.36 .
4 V 6c 25 S 18f 7.42 .
4 V 6c 26 S 18f 7.42 .
4 V 6c 27 S 18f 7.42 .
4 V 6c 28 S 18f 7.42 .
4 V 6c 29 S 18f 7.42 .
4 V 6c 30 S 18f 7.42 .
5 V 6c 6 V 6c 6.47 .
5 V 6c 7 V 6c 5.66 .
5 V 6c 8 V 6c 6.59 .
5 V 6c 9 V 6c 5.86 .
5 V 6c 10 Ni 3b 2.93 .
5 V 6c 11 Ni 3b 4.29 .
5 V 6c 12 Ni 3b 9.13 .
5 V 6c 13 S 18f 2.41 .
5 V 6c 14 S 18f 2.41 .
5 V 6c 15 S 18f 2.41 .
5 V 6c 16 S 18f 4.73 .
5 V 6c 17 S 18f 4.73 .
5 V 6c 18 S 18f 4.73 .
5 V 6c 19 S 18f 4.61 .
5 V 6c 20 S 18f 4.61 .
5 V 6c 21 S 18f 4.61 .
5 V 6c 22 S 18f 2.34 .
5 V 6c 23 S 18f 2.34 .
5 V 6c 24 S 18f 2.34 .
5 V 6c 25 S 18f 7.49 .
5 V 6c 26 S 18f 7.49 .
5 V 6c 27 S 18f 7.49 .
5 V 6c 28 S 18f 7.35 .
5 V 6c 29 S 18f 7.35 .
5 V 6c 30 S 18f 7.35 .
6 V 6c 7 V 6c 3.25 .
6 V 6c 8 V 6c 3.25 .
6 V 6c 9 V 6c 6.59 .
6 V 6c 10 Ni 3b 9.13 .
6 V 6c 11 Ni 3b 4.29 .
6 V 6c 12 Ni 3b 2.93 .
6 V 6c 13 S 18f 7.35 .
6 V 6c 14 S 18f 7.35 .
6 V 6c 15 S 18f 7.35 .
6 V 6c 16 S 18f 7.49 .
6 V 6c 17 S 18f 7.49 .
6 V 6c 18 S 18f 7.49 .
6 V 6c 19 S 18f 2.34 .
6 V 6c 20 S 18f 2.34 .
6 V 6c 21 S 18f 2.34 .
6 V 6c 22 S 18f 4.61 .
6 V 6c 23 S 18f 4.61 .
6 V 6c 24 S 18f 4.61 .
6 V 6c 25 S 18f 4.73 .
6 V 6c 26 S 18f 4.73 .
6 V 6c 27 S 18f 4.73 .
6 V 6c 28 S 18f 2.41 .
6 V 6c 29 S 18f 2.41 .
6 V 6c 30 S 18f 2.41 .
7 V 6c 8 V 6c 3.25 .
7 V 6c 9 V 6c 5.66 .
7 V 6c 10 Ni 3b 8.60 .
7 V 6c 11 Ni 3b 4.33 .
7 V 6c 12 Ni 3b 4.33 .
7 V 6c 13 S 18f 7.42 .
7 V 6c 14 S 18f 7.42 .
7 V 6c 15 S 18f 7.42 .
7 V 6c 16 S 18f 7.42 .
7 V 6c 17 S 18f 7.42 .
7 V 6c 18 S 18f 7.42 .
7 V 6c 19 S 18f 2.36 .
7 V 6c 20 S 18f 2.36 .
7 V 6c 21 S 18f 2.36 .
7 V 6c 22 S 18f 4.68 .
7 V 6c 23 S 18f 4.68 .
7 V 6c 24 S 18f 4.68 .
7 V 6c 25 S 18f 4.68 .
7 V 6c 26 S 18f 4.68 .
7 V 6c 27 S 18f 4.68 .
7 V 6c 28 S 18f 2.36 .
7 V 6c 29 S 18f 2.36 .
7 V 6c 30 S 18f 2.36 .
8 V 6c 9 V 6c 6.47 .
8 V 6c 10 Ni 3b 9.13 .
8 V 6c 11 Ni 3b 2.93 .
8 V 6c 12 Ni 3b 4.29 .
8 V 6c 13 S 18f 7.49 .
8 V 6c 14 S 18f 7.49 .
8 V 6c 15 S 18f 7.49 .
8 V 6c 16 S 18f 7.35 .
8 V 6c 17 S 18f 7.35 .
8 V 6c 18 S 18f 7.35 .
8 V 6c 19 S 18f 2.41 .
8 V 6c 20 S 18f 2.41 .
8 V 6c 21 S 18f 2.41 .
8 V 6c 22 S 18f 4.73 .
8 V 6c 23 S 18f 4.73 .
8 V 6c 24 S 18f 4.73 .
8 V 6c 25 S 18f 4.61 .
8 V 6c 26 S 18f 4.61 .
8 V 6c 27 S 18f 4.61 .
8 V 6c 28 S 18f 2.34 .
8 V 6c 29 S 18f 2.34 .
8 V 6c 30 S 18f 2.34 .
9 V 6c 10 Ni 3b 2.93 .
9 V 6c 11 Ni 3b 9.13 .
9 V 6c 12 Ni 3b 4.29 .
9 V 6c 13 S 18f 4.73 .
9 V 6c 14 S 18f 4.73 .
9 V 6c 15 S 18f 4.73 .
9 V 6c 16 S 18f 2.41 .
9 V 6c 17 S 18f 2.41 .
9 V 6c 18 S 18f 2.41 .
9 V 6c 19 S 18f 7.35 .
9 V 6c 20 S 18f 7.35 .
9 V 6c 21 S 18f 7.35 .
9 V 6c 22 S 18f 7.49 .
9 V 6c 23 S 18f 7.49 .
9 V 6c 24 S 18f 7.49 .
9 V 6c 25 S 18f 2.34 .
9 V 6c 26 S 18f 2.34 .
9 V 6c 27 S 18f 2.34 .
9 V 6c 28 S 18f 4.61 .
9 V 6c 29 S 18f 4.61 .
9 V 6c 30 S 18f 4.61 .
10 Ni 3b 11 Ni 3b 6.59 .
10 Ni 3b 12 Ni 3b 6.59 .
10 Ni 3b 13 S 18f 2.35 .
10 Ni 3b 14 S 18f 2.35 .
10 Ni 3b 15 S 18f 2.35 .
10 Ni 3b 16 S 18f 2.35 .
10 Ni 3b 17 S 18f 2.35 .
10 Ni 3b 18 S 18f 2.35 .
10 Ni 3b 19 S 18f 7.38 .
10 Ni 3b 20 S 18f 7.38 .
10 Ni 3b 21 S 18f 7.38 .
10 Ni 3b 22 S 18f 4.71 .
10 Ni 3b 23 S 18f 4.71 .
10 Ni 3b 24 S 18f 4.71 .
10 Ni 3b 25 S 18f 4.71 .
10 Ni 3b 26 S 18f 4.71 .
10 Ni 3b 27 S 18f 4.71 .
10 Ni 3b 28 S 18f 7.38 .
10 Ni 3b 29 S 18f 7.38 .
10 Ni 3b 30 S 18f 7.38 .
11 Ni 3b 12 Ni 3b 6.59 .
11 Ni 3b 13 S 18f 4.71 .
11 Ni 3b 14 S 18f 4.71 .
11 Ni 3b 15 S 18f 4.71 .
11 Ni 3b 16 S 18f 7.38 .
11 Ni 3b 17 S 18f 7.38 .
11 Ni 3b 18 S 18f 7.38 .
11 Ni 3b 19 S 18f 2.35 .
11 Ni 3b 20 S 18f 2.35 .
11 Ni 3b 21 S 18f 2.35 .
11 Ni 3b 22 S 18f 2.35 .
11 Ni 3b 23 S 18f 2.35 .
11 Ni 3b 24 S 18f 2.35 .
11 Ni 3b 25 S 18f 7.38 .
11 Ni 3b 26 S 18f 7.38 .
11 Ni 3b 27 S 18f 7.38 .
11 Ni 3b 28 S 18f 4.71 .
11 Ni 3b 29 S 18f 4.71 .
11 Ni 3b 30 S 18f 4.71 .
12 Ni 3b 13 S 18f 7.38 .
12 Ni 3b 14 S 18f 7.38 .
12 Ni 3b 15 S 18f 7.38 .
12 Ni 3b 16 S 18f 4.71 .
12 Ni 3b 17 S 18f 4.71 .
12 Ni 3b 18 S 18f 4.71 .
12 Ni 3b 19 S 18f 4.71 .
12 Ni 3b 20 S 18f 4.71 .
12 Ni 3b 21 S 18f 4.71 .
12 Ni 3b 22 S 18f 7.38 .
12 Ni 3b 23 S 18f 7.38 .
12 Ni 3b 24 S 18f 7.38 .
12 Ni 3b 25 S 18f 2.35 .
12 Ni 3b 26 S 18f 2.35 .
12 Ni 3b 27 S 18f 2.35 .
12 Ni 3b 28 S 18f 2.35 .
12 Ni 3b 29 S 18f 2.35 .
12 Ni 3b 30 S 18f 2.35 .
13 S 18f 14 S 18f 3.22 .
13 S 18f 15 S 18f 3.22 .
13 S 18f 16 S 18f 3.39 .
13 S 18f 17 S 18f 3.39 .
13 S 18f 18 S 18f 3.40 .
13 S 18f 19 S 18f 6.59 .
13 S 18f 20 S 18f 6.57 .
13 S 18f 21 S 18f 5.73 .
13 S 18f 22 S 18f 3.45 .
13 S 18f 23 S 18f 3.45 .
13 S 18f 24 S 18f 3.47 .
13 S 18f 25 S 18f 6.59 .
13 S 18f 26 S 18f 5.73 .
13 S 18f 27 S 18f 6.57 .
13 S 18f 28 S 18f 8.76 .
13 S 18f 29 S 18f 8.76 .
13 S 18f 30 S 18f 8.75 .
14 S 18f 15 S 18f 3.22 .
14 S 18f 16 S 18f 3.39 .
14 S 18f 17 S 18f 3.40 .
14 S 18f 18 S 18f 3.39 .
14 S 18f 19 S 18f 5.73 .
14 S 18f 20 S 18f 6.59 .
14 S 18f 21 S 18f 6.57 .
14 S 18f 22 S 18f 3.45 .
14 S 18f 23 S 18f 3.47 .
14 S 18f 24 S 18f 3.45 .
14 S 18f 25 S 18f 6.57 .
14 S 18f 26 S 18f 6.59 .
14 S 18f 27 S 18f 5.73 .
14 S 18f 28 S 18f 8.76 .
14 S 18f 29 S 18f 8.75 .
14 S 18f 30 S 18f 8.76 .
15 S 18f 16 S 18f 3.40 .
15 S 18f 17 S 18f 3.39 .
15 S 18f 18 S 18f 3.39 .
15 S 18f 19 S 18f 6.57 .
15 S 18f 20 S 18f 5.73 .
15 S 18f 21 S 18f 6.59 .
15 S 18f 22 S 18f 3.47 .
15 S 18f 23 S 18f 3.45 .
15 S 18f 24 S 18f 3.45 .
15 S 18f 25 S 18f 5.73 .
15 S 18f 26 S 18f 6.57 .
15 S 18f 27 S 18f 6.59 .
15 S 18f 28 S 18f 8.75 .
15 S 18f 29 S 18f 8.76 .
15 S 18f 30 S 18f 8.76 .
16 S 18f 17 S 18f 3.22 .
16 S 18f 18 S 18f 3.22 .
16 S 18f 19 S 18f 8.76 .
16 S 18f 20 S 18f 8.76 .
16 S 18f 21 S 18f 8.75 .
16 S 18f 22 S 18f 6.59 .
16 S 18f 23 S 18f 6.57 .
16 S 18f 24 S 18f 5.73 .
16 S 18f 25 S 18f 3.45 .
16 S 18f 26 S 18f 3.45 .
16 S 18f 27 S 18f 3.47 .
16 S 18f 28 S 18f 6.59 .
16 S 18f 29 S 18f 5.73 .
16 S 18f 30 S 18f 6.57 .
17 S 18f 18 S 18f 3.22 .
17 S 18f 19 S 18f 8.76 .
17 S 18f 20 S 18f 8.75 .
17 S 18f 21 S 18f 8.76 .
17 S 18f 22 S 18f 5.73 .
17 S 18f 23 S 18f 6.59 .
17 S 18f 24 S 18f 6.57 .
17 S 18f 25 S 18f 3.45 .
17 S 18f 26 S 18f 3.47 .
17 S 18f 27 S 18f 3.45 .
17 S 18f 28 S 18f 6.57 .
17 S 18f 29 S 18f 6.59 .
17 S 18f 30 S 18f 5.73 .
18 S 18f 19 S 18f 8.75 .
18 S 18f 20 S 18f 8.76 .
18 S 18f 21 S 18f 8.76 .
18 S 18f 22 S 18f 6.57 .
18 S 18f 23 S 18f 5.73 .
18 S 18f 24 S 18f 6.59 .
18 S 18f 25 S 18f 3.47 .
18 S 18f 26 S 18f 3.45 .
18 S 18f 27 S 18f 3.45 .
18 S 18f 28 S 18f 5.73 .
18 S 18f 29 S 18f 6.57 .
18 S 18f 30 S 18f 6.59 .
19 S 18f 20 S 18f 3.22 .
19 S 18f 21 S 18f 3.22 .
19 S 18f 22 S 18f 3.39 .
19 S 18f 23 S 18f 3.39 .
19 S 18f 24 S 18f 3.40 .
19 S 18f 25 S 18f 6.59 .
19 S 18f 26 S 18f 6.57 .
19 S 18f 27 S 18f 5.73 .
19 S 18f 28 S 18f 3.45 .
19 S 18f 29 S 18f 3.45 .
19 S 18f 30 S 18f 3.47 .
20 S 18f 21 S 18f 3.22 .
20 S 18f 22 S 18f 3.39 .
20 S 18f 23 S 18f 3.40 .
20 S 18f 24 S 18f 3.39 .
20 S 18f 25 S 18f 5.73 .
20 S 18f 26 S 18f 6.59 .
20 S 18f 27 S 18f 6.57 .
20 S 18f 28 S 18f 3.45 .
20 S 18f 29 S 18f 3.47 .
20 S 18f 30 S 18f 3.45 .
21 S 18f 22 S 18f 3.40 .
21 S 18f 23 S 18f 3.39 .
21 S 18f 24 S 18f 3.39 .
21 S 18f 25 S 18f 6.57 .
21 S 18f 26 S 18f 5.73 .
21 S 18f 27 S 18f 6.59 .
21 S 18f 28 S 18f 3.47 .
21 S 18f 29 S 18f 3.45 .
21 S 18f 30 S 18f 3.45 .
22 S 18f 23 S 18f 3.22 .
22 S 18f 24 S 18f 3.22 .
22 S 18f 25 S 18f 8.76 .
22 S 18f 26 S 18f 8.76 .
22 S 18f 27 S 18f 8.75 .
22 S 18f 28 S 18f 6.59 .
22 S 18f 29 S 18f 6.57 .
22 S 18f 30 S 18f 5.73 .
23 S 18f 24 S 18f 3.22 .
23 S 18f 25 S 18f 8.76 .
23 S 18f 26 S 18f 8.75 .
23 S 18f 27 S 18f 8.76 .
23 S 18f 28 S 18f 5.73 .
23 S 18f 29 S 18f 6.59 .
23 S 18f 30 S 18f 6.57 .
24 S 18f 25 S 18f 8.75 .
24 S 18f 26 S 18f 8.76 .
24 S 18f 27 S 18f 8.76 .
24 S 18f 28 S 18f 6.57 .
24 S 18f 29 S 18f 5.73 .
24 S 18f 30 S 18f 6.59 .
25 S 18f 26 S 18f 3.22 .
25 S 18f 27 S 18f 3.22 .
25 S 18f 28 S 18f 3.39 .
25 S 18f 29 S 18f 3.39 .
25 S 18f 30 S 18f 3.40 .
26 S 18f 27 S 18f 3.22 .
26 S 18f 28 S 18f 3.39 .
26 S 18f 29 S 18f 3.40 .
26 S 18f 30 S 18f 3.39 .
27 S 18f 28 S 18f 3.40 .
27 S 18f 29 S 18f 3.39 .
27 S 18f 30 S 18f 3.39 .
28 S 18f 29 S 18f 3.22 .
28 S 18f 30 S 18f 3.22 .
29 S 18f 30 S 18f 3.22 .
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-676058
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