Material:

Nb4CoS8

ID:

MMD-1731

Explore database:

Compounds with the same formula: Nb4CoS8 (1 entry found)
Compounds with the same elements: Nb-Co-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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Nb4CoS8

The number of formula units per unit cell

2

The total number of atoms per unit cell

26

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

6.6923

b (Å)

6.6923

c (Å)

11.8034

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

457.817

Density (g/cm3)

4.984

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1047.5 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

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

Related structures:

Compounds with the same formula: Nb4CoS8

1 entry found

Compounds with the same elements: Nb-Co-S

3 entries found

Binary compounds in Nb-Co system

8 entries found

Binary compounds in Nb-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

1.83 μB/cell

Averaged magnetic moment

0.07 μB/atom

Magnetic polarization, Js = μ0Ms

0.05 T (= 39.8 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 Nb 6h 0.012222 0.506111 0.250000 -0.01 . .
2 Nb 6h 0.987778 0.493889 0.750000 -0.01 . .
3 Nb 6h 0.493889 0.506111 0.250000 -0.01 . .
4 Nb 6h 0.506111 0.493889 0.750000 -0.01 . .
5 Nb 6h 0.493889 0.987778 0.250000 -0.01 . .
6 Nb 6h 0.506111 0.012222 0.750000 -0.01 . .
7 Nb 2b 0.000000 0.000000 0.250000 0.00 . .
8 Nb 2b 0.000000 0.000000 0.750000 0.00 . .
9 Co 2a 0.000000 0.000000 0.000000 0.89 . .
10 Co 2a 0.000000 0.000000 0.500000 0.89 . .
11 S 12k 0.330740 0.165370 0.117317 0.01 . .
12 S 12k 0.669260 0.834630 0.882683 0.01 . .
13 S 12k 0.834630 0.165370 0.117317 0.01 . .
14 S 12k 0.669260 0.834630 0.617317 0.01 . .
15 S 12k 0.165370 0.834630 0.882683 0.01 . .
16 S 12k 0.330740 0.165370 0.382683 0.01 . .
17 S 12k 0.834630 0.669260 0.117317 0.01 . .
18 S 12k 0.165370 0.834630 0.617317 0.01 . .
19 S 12k 0.165370 0.330740 0.882683 0.01 . .
20 S 12k 0.834630 0.165370 0.382683 0.01 . .
21 S 12k 0.165370 0.330740 0.617317 0.01 . .
22 S 12k 0.834630 0.669260 0.382683 0.01 . .
23 S 4f 0.333333 0.666667 0.113623 0.00 . .
24 S 4f 0.666667 0.333333 0.886377 0.00 . .
25 S 4f 0.666667 0.333333 0.613623 0.00 . .
26 S 4f 0.333333 0.666667 0.386377 0.00 . .
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 Nb 6h 2 Nb 6h 5.90 .
1 Nb 6h 3 Nb 6h 3.22 .
1 Nb 6h 4 Nb 6h 6.78 .
1 Nb 6h 5 Nb 6h 3.22 .
1 Nb 6h 6 Nb 6h 6.78 .
1 Nb 6h 7 Nb 2b 3.35 .
1 Nb 6h 8 Nb 2b 6.78 .
1 Nb 6h 9 Co 2a 4.46 .
1 Nb 6h 10 Co 2a 4.46 .
1 Nb 6h 11 S 12k 4.13 .
1 Nb 6h 12 S 12k 5.77 .
1 Nb 6h 13 S 12k 2.52 .
1 Nb 6h 14 S 12k 5.77 .
1 Nb 6h 15 S 12k 4.74 .
1 Nb 6h 16 S 12k 4.13 .
1 Nb 6h 17 S 12k 2.52 .
1 Nb 6h 18 S 12k 4.74 .
1 Nb 6h 19 S 12k 4.74 .
1 Nb 6h 20 S 12k 2.52 .
1 Nb 6h 21 S 12k 4.74 .
1 Nb 6h 22 S 12k 2.52 .
1 Nb 6h 23 S 4f 2.46 .
1 Nb 6h 24 S 4f 4.74 .
1 Nb 6h 25 S 4f 4.74 .
1 Nb 6h 26 S 4f 2.46 .
2 Nb 6h 3 Nb 6h 6.78 .
2 Nb 6h 4 Nb 6h 3.22 .
2 Nb 6h 5 Nb 6h 6.78 .
2 Nb 6h 6 Nb 6h 3.22 .
2 Nb 6h 7 Nb 2b 6.78 .
2 Nb 6h 8 Nb 2b 3.35 .
2 Nb 6h 9 Co 2a 4.46 .
2 Nb 6h 10 Co 2a 4.46 .
2 Nb 6h 11 S 12k 5.77 .
2 Nb 6h 12 S 12k 4.13 .
2 Nb 6h 13 S 12k 4.74 .
2 Nb 6h 14 S 12k 4.13 .
2 Nb 6h 15 S 12k 2.52 .
2 Nb 6h 16 S 12k 5.77 .
2 Nb 6h 17 S 12k 4.74 .
2 Nb 6h 18 S 12k 2.52 .
2 Nb 6h 19 S 12k 2.52 .
2 Nb 6h 20 S 12k 4.74 .
2 Nb 6h 21 S 12k 2.52 .
2 Nb 6h 22 S 12k 4.74 .
2 Nb 6h 23 S 4f 4.74 .
2 Nb 6h 24 S 4f 2.46 .
2 Nb 6h 25 S 4f 2.46 .
2 Nb 6h 26 S 4f 4.74 .
3 Nb 6h 4 Nb 6h 5.90 .
3 Nb 6h 5 Nb 6h 3.22 .
3 Nb 6h 6 Nb 6h 6.78 .
3 Nb 6h 7 Nb 2b 3.35 .
3 Nb 6h 8 Nb 2b 6.78 .
3 Nb 6h 9 Co 2a 4.46 .
3 Nb 6h 10 Co 2a 4.46 .
3 Nb 6h 11 S 12k 2.52 .
3 Nb 6h 12 S 12k 4.74 .
3 Nb 6h 13 S 12k 4.13 .
3 Nb 6h 14 S 12k 4.74 .
3 Nb 6h 15 S 12k 5.77 .
3 Nb 6h 16 S 12k 2.52 .
3 Nb 6h 17 S 12k 2.52 .
3 Nb 6h 18 S 12k 5.77 .
3 Nb 6h 19 S 12k 4.74 .
3 Nb 6h 20 S 12k 4.13 .
3 Nb 6h 21 S 12k 4.74 .
3 Nb 6h 22 S 12k 2.52 .
3 Nb 6h 23 S 4f 2.46 .
3 Nb 6h 24 S 4f 4.74 .
3 Nb 6h 25 S 4f 4.74 .
3 Nb 6h 26 S 4f 2.46 .
4 Nb 6h 5 Nb 6h 6.78 .
4 Nb 6h 6 Nb 6h 3.22 .
4 Nb 6h 7 Nb 2b 6.78 .
4 Nb 6h 8 Nb 2b 3.35 .
4 Nb 6h 9 Co 2a 4.46 .
4 Nb 6h 10 Co 2a 4.46 .
4 Nb 6h 11 S 12k 4.74 .
4 Nb 6h 12 S 12k 2.52 .
4 Nb 6h 13 S 12k 5.77 .
4 Nb 6h 14 S 12k 2.52 .
4 Nb 6h 15 S 12k 4.13 .
4 Nb 6h 16 S 12k 4.74 .
4 Nb 6h 17 S 12k 4.74 .
4 Nb 6h 18 S 12k 4.13 .
4 Nb 6h 19 S 12k 2.52 .
4 Nb 6h 20 S 12k 5.77 .
4 Nb 6h 21 S 12k 2.52 .
4 Nb 6h 22 S 12k 4.74 .
4 Nb 6h 23 S 4f 4.74 .
4 Nb 6h 24 S 4f 2.46 .
4 Nb 6h 25 S 4f 2.46 .
4 Nb 6h 26 S 4f 4.74 .
5 Nb 6h 6 Nb 6h 5.90 .
5 Nb 6h 7 Nb 2b 3.35 .
5 Nb 6h 8 Nb 2b 6.78 .
5 Nb 6h 9 Co 2a 4.46 .
5 Nb 6h 10 Co 2a 4.46 .
5 Nb 6h 11 S 12k 2.52 .
5 Nb 6h 12 S 12k 4.74 .
5 Nb 6h 13 S 12k 2.52 .
5 Nb 6h 14 S 12k 4.74 .
5 Nb 6h 15 S 12k 4.74 .
5 Nb 6h 16 S 12k 2.52 .
5 Nb 6h 17 S 12k 4.13 .
5 Nb 6h 18 S 12k 4.74 .
5 Nb 6h 19 S 12k 5.77 .
5 Nb 6h 20 S 12k 2.52 .
5 Nb 6h 21 S 12k 5.77 .
5 Nb 6h 22 S 12k 4.13 .
5 Nb 6h 23 S 4f 2.46 .
5 Nb 6h 24 S 4f 4.74 .
5 Nb 6h 25 S 4f 4.74 .
5 Nb 6h 26 S 4f 2.46 .
6 Nb 6h 7 Nb 2b 6.78 .
6 Nb 6h 8 Nb 2b 3.35 .
6 Nb 6h 9 Co 2a 4.46 .
6 Nb 6h 10 Co 2a 4.46 .
6 Nb 6h 11 S 12k 4.74 .
6 Nb 6h 12 S 12k 2.52 .
6 Nb 6h 13 S 12k 4.74 .
6 Nb 6h 14 S 12k 2.52 .
6 Nb 6h 15 S 12k 2.52 .
6 Nb 6h 16 S 12k 4.74 .
6 Nb 6h 17 S 12k 5.77 .
6 Nb 6h 18 S 12k 2.52 .
6 Nb 6h 19 S 12k 4.13 .
6 Nb 6h 20 S 12k 4.74 .
6 Nb 6h 21 S 12k 4.13 .
6 Nb 6h 22 S 12k 5.77 .
6 Nb 6h 23 S 4f 4.74 .
6 Nb 6h 24 S 4f 2.46 .
6 Nb 6h 25 S 4f 2.46 .
6 Nb 6h 26 S 4f 4.74 .
7 Nb 2b 8 Nb 2b 5.90 .
7 Nb 2b 9 Co 2a 2.95 .
7 Nb 2b 10 Co 2a 2.95 .
7 Nb 2b 11 S 12k 2.48 .
7 Nb 2b 12 S 12k 4.74 .
7 Nb 2b 13 S 12k 2.48 .
7 Nb 2b 14 S 12k 4.74 .
7 Nb 2b 15 S 12k 4.74 .
7 Nb 2b 16 S 12k 2.48 .
7 Nb 2b 17 S 12k 2.48 .
7 Nb 2b 18 S 12k 4.74 .
7 Nb 2b 19 S 12k 4.74 .
7 Nb 2b 20 S 12k 2.48 .
7 Nb 2b 21 S 12k 4.74 .
7 Nb 2b 22 S 12k 2.48 .
7 Nb 2b 23 S 4f 4.19 .
7 Nb 2b 24 S 4f 5.77 .
7 Nb 2b 25 S 4f 5.77 .
7 Nb 2b 26 S 4f 4.19 .
8 Nb 2b 9 Co 2a 2.95 .
8 Nb 2b 10 Co 2a 2.95 .
8 Nb 2b 11 S 12k 4.74 .
8 Nb 2b 12 S 12k 2.48 .
8 Nb 2b 13 S 12k 4.74 .
8 Nb 2b 14 S 12k 2.48 .
8 Nb 2b 15 S 12k 2.48 .
8 Nb 2b 16 S 12k 4.74 .
8 Nb 2b 17 S 12k 4.74 .
8 Nb 2b 18 S 12k 2.48 .
8 Nb 2b 19 S 12k 2.48 .
8 Nb 2b 20 S 12k 4.74 .
8 Nb 2b 21 S 12k 2.48 .
8 Nb 2b 22 S 12k 4.74 .
8 Nb 2b 23 S 4f 5.77 .
8 Nb 2b 24 S 4f 4.19 .
8 Nb 2b 25 S 4f 4.19 .
8 Nb 2b 26 S 4f 5.77 .
9 Co 2a 10 Co 2a 5.90 .
9 Co 2a 11 S 12k 2.36 .
9 Co 2a 12 S 12k 2.36 .
9 Co 2a 13 S 12k 2.36 .
9 Co 2a 14 S 12k 4.91 .
9 Co 2a 15 S 12k 2.36 .
9 Co 2a 16 S 12k 4.91 .
9 Co 2a 17 S 12k 2.36 .
9 Co 2a 18 S 12k 4.91 .
9 Co 2a 19 S 12k 2.36 .
9 Co 2a 20 S 12k 4.91 .
9 Co 2a 21 S 12k 4.91 .
9 Co 2a 22 S 12k 4.91 .
9 Co 2a 23 S 4f 4.09 .
9 Co 2a 24 S 4f 4.09 .
9 Co 2a 25 S 4f 5.98 .
9 Co 2a 26 S 4f 5.98 .
10 Co 2a 11 S 12k 4.91 .
10 Co 2a 12 S 12k 4.91 .
10 Co 2a 13 S 12k 4.91 .
10 Co 2a 14 S 12k 2.36 .
10 Co 2a 15 S 12k 4.91 .
10 Co 2a 16 S 12k 2.36 .
10 Co 2a 17 S 12k 4.91 .
10 Co 2a 18 S 12k 2.36 .
10 Co 2a 19 S 12k 4.91 .
10 Co 2a 20 S 12k 2.36 .
10 Co 2a 21 S 12k 2.36 .
10 Co 2a 22 S 12k 2.36 .
10 Co 2a 23 S 4f 5.98 .
10 Co 2a 24 S 4f 5.98 .
10 Co 2a 25 S 4f 4.09 .
10 Co 2a 26 S 4f 4.09 .
11 S 12k 12 S 12k 4.73 .
11 S 12k 13 S 12k 3.32 .
11 S 12k 14 S 12k 7.04 .
11 S 12k 15 S 12k 3.37 .
11 S 12k 16 S 12k 3.13 .
11 S 12k 17 S 12k 3.32 .
11 S 12k 18 S 12k 6.21 .
11 S 12k 19 S 12k 3.37 .
11 S 12k 20 S 12k 4.56 .
11 S 12k 21 S 12k 6.21 .
11 S 12k 22 S 12k 4.56 .
11 S 12k 23 S 4f 3.35 .
11 S 12k 24 S 4f 3.35 .
11 S 12k 25 S 4f 6.17 .
11 S 12k 26 S 4f 4.61 .
12 S 12k 13 S 12k 3.37 .
12 S 12k 14 S 12k 3.13 .
12 S 12k 15 S 12k 3.32 .
12 S 12k 16 S 12k 7.04 .
12 S 12k 17 S 12k 3.37 .
12 S 12k 18 S 12k 4.56 .
12 S 12k 19 S 12k 3.32 .
12 S 12k 20 S 12k 6.21 .
12 S 12k 21 S 12k 4.56 .
12 S 12k 22 S 12k 6.21 .
12 S 12k 23 S 4f 3.35 .
12 S 12k 24 S 4f 3.35 .
12 S 12k 25 S 4f 4.61 .
12 S 12k 26 S 4f 6.17 .
13 S 12k 14 S 12k 6.21 .
13 S 12k 15 S 12k 4.73 .
13 S 12k 16 S 12k 4.56 .
13 S 12k 17 S 12k 3.32 .
13 S 12k 18 S 12k 7.04 .
13 S 12k 19 S 12k 3.37 .
13 S 12k 20 S 12k 3.13 .
13 S 12k 21 S 12k 6.21 .
13 S 12k 22 S 12k 4.56 .
13 S 12k 23 S 4f 3.35 .
13 S 12k 24 S 4f 3.35 .
13 S 12k 25 S 4f 6.17 .
13 S 12k 26 S 4f 4.61 .
14 S 12k 15 S 12k 4.56 .
14 S 12k 16 S 12k 4.73 .
14 S 12k 17 S 12k 6.21 .
14 S 12k 18 S 12k 3.32 .
14 S 12k 19 S 12k 4.56 .
14 S 12k 20 S 12k 3.37 .
14 S 12k 21 S 12k 3.32 .
14 S 12k 22 S 12k 3.37 .
14 S 12k 23 S 4f 6.17 .
14 S 12k 24 S 4f 4.61 .
14 S 12k 25 S 4f 3.35 .
14 S 12k 26 S 4f 3.35 .
15 S 12k 16 S 12k 6.21 .
15 S 12k 17 S 12k 3.37 .
15 S 12k 18 S 12k 3.13 .
15 S 12k 19 S 12k 3.32 .
15 S 12k 20 S 12k 7.04 .
15 S 12k 21 S 12k 4.56 .
15 S 12k 22 S 12k 6.21 .
15 S 12k 23 S 4f 3.35 .
15 S 12k 24 S 4f 3.35 .
15 S 12k 25 S 4f 4.61 .
15 S 12k 26 S 4f 6.17 .
16 S 12k 17 S 12k 4.56 .
16 S 12k 18 S 12k 3.37 .
16 S 12k 19 S 12k 6.21 .
16 S 12k 20 S 12k 3.32 .
16 S 12k 21 S 12k 3.37 .
16 S 12k 22 S 12k 3.32 .
16 S 12k 23 S 4f 4.61 .
16 S 12k 24 S 4f 6.17 .
16 S 12k 25 S 4f 3.35 .
16 S 12k 26 S 4f 3.35 .
17 S 12k 18 S 12k 6.21 .
17 S 12k 19 S 12k 4.73 .
17 S 12k 20 S 12k 4.56 .
17 S 12k 21 S 12k 7.04 .
17 S 12k 22 S 12k 3.13 .
17 S 12k 23 S 4f 3.35 .
17 S 12k 24 S 4f 3.35 .
17 S 12k 25 S 4f 6.17 .
17 S 12k 26 S 4f 4.61 .
18 S 12k 19 S 12k 4.56 .
18 S 12k 20 S 12k 4.73 .
18 S 12k 21 S 12k 3.32 .
18 S 12k 22 S 12k 3.37 .
18 S 12k 23 S 4f 6.17 .
18 S 12k 24 S 4f 4.61 .
18 S 12k 25 S 4f 3.35 .
18 S 12k 26 S 4f 3.35 .
19 S 12k 20 S 12k 6.21 .
19 S 12k 21 S 12k 3.13 .
19 S 12k 22 S 12k 7.04 .
19 S 12k 23 S 4f 3.35 .
19 S 12k 24 S 4f 3.35 .
19 S 12k 25 S 4f 4.61 .
19 S 12k 26 S 4f 6.17 .
20 S 12k 21 S 12k 3.37 .
20 S 12k 22 S 12k 3.32 .
20 S 12k 23 S 4f 4.61 .
20 S 12k 24 S 4f 6.17 .
20 S 12k 25 S 4f 3.35 .
20 S 12k 26 S 4f 3.35 .
21 S 12k 22 S 12k 4.73 .
21 S 12k 23 S 4f 6.17 .
21 S 12k 24 S 4f 4.61 .
21 S 12k 25 S 4f 3.35 .
21 S 12k 26 S 4f 3.35 .
22 S 12k 23 S 4f 4.61 .
22 S 12k 24 S 4f 6.17 .
22 S 12k 25 S 4f 3.35 .
22 S 12k 26 S 4f 3.35 .
23 S 4f 24 S 4f 4.70 .
23 S 4f 25 S 4f 7.05 .
23 S 4f 26 S 4f 3.22 .
24 S 4f 25 S 4f 3.22 .
24 S 4f 26 S 4f 7.05 .
25 S 4f 26 S 4f 4.70 .
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-1094100
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