Material:

Nb4NiS8

ID:

MMD-3160

Explore database:

Compounds with the same formula: Nb4NiS8 (1 entry found)
Compounds with the same elements: Nb-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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Nb4NiS8

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)

6.6853

b (Å)

6.6853

c (Å)

11.9501

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

462.535

Density (g/cm3)

4.932

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1040.1 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: Nb4NiS8

1 entry found

Compounds with the same elements: Nb-Ni-S

3 entries found

Binary compounds in Nb-Ni system

12 entries found

Binary compounds in Nb-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

2.55 μB/cell

Averaged magnetic moment

0.10 μB/atom

Magnetic polarization, Js = μ0Ms

0.06 T (= 47.7 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 Nb 2b 0.000000 0.000000 0.250000 0.04 . .
2 Nb 2b 0.000000 0.000000 0.750000 0.04 . .
3 Nb 6h 0.506012 0.012023 0.250000 0.02 . .
4 Nb 6h 0.987977 0.493988 0.250000 0.02 . .
5 Nb 6h 0.506012 0.493988 0.250000 0.02 . .
6 Nb 6h 0.493988 0.987977 0.750000 0.02 . .
7 Nb 6h 0.012023 0.506012 0.750000 0.02 . .
8 Nb 6h 0.493988 0.506012 0.750000 0.02 . .
9 Ni 2a 0.000000 0.000000 0.500000 0.79 . .
10 Ni 2a 0.000000 0.000000 0.000000 0.79 . .
11 S 4f 0.333333 0.666667 0.885036 0.01 . .
12 S 4f 0.666667 0.333333 0.114964 0.01 . .
13 S 4f 0.666667 0.333333 0.385036 0.01 . .
14 S 4f 0.333333 0.666667 0.614964 0.01 . .
15 S 12k 0.832606 0.665212 0.880928 0.04 . .
16 S 12k 0.334788 0.167394 0.880928 0.04 . .
17 S 12k 0.832606 0.167394 0.880928 0.04 . .
18 S 12k 0.167394 0.334788 0.119072 0.04 . .
19 S 12k 0.665212 0.832606 0.119072 0.04 . .
20 S 12k 0.167394 0.832606 0.119072 0.04 . .
21 S 12k 0.167394 0.334788 0.380928 0.04 . .
22 S 12k 0.665212 0.832606 0.380928 0.04 . .
23 S 12k 0.167394 0.832606 0.380928 0.04 . .
24 S 12k 0.832606 0.665212 0.619072 0.04 . .
25 S 12k 0.334788 0.167394 0.619072 0.04 . .
26 S 12k 0.832606 0.167394 0.619072 0.04 . .
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 2b 2 Nb 2b 5.98 .
1 Nb 2b 3 Nb 6h 3.34 .
1 Nb 2b 4 Nb 6h 3.34 .
1 Nb 2b 5 Nb 6h 3.34 .
1 Nb 2b 6 Nb 6h 6.85 .
1 Nb 2b 7 Nb 6h 6.85 .
1 Nb 2b 8 Nb 6h 6.85 .
1 Nb 2b 9 Ni 2a 2.99 .
1 Nb 2b 10 Ni 2a 2.99 .
1 Nb 2b 11 S 4f 5.82 .
1 Nb 2b 12 S 4f 4.18 .
1 Nb 2b 13 S 4f 4.18 .
1 Nb 2b 14 S 4f 5.82 .
1 Nb 2b 15 S 12k 4.82 .
1 Nb 2b 16 S 12k 4.82 .
1 Nb 2b 17 S 12k 4.82 .
1 Nb 2b 18 S 12k 2.49 .
1 Nb 2b 19 S 12k 2.49 .
1 Nb 2b 20 S 12k 2.49 .
1 Nb 2b 21 S 12k 2.49 .
1 Nb 2b 22 S 12k 2.49 .
1 Nb 2b 23 S 12k 2.49 .
1 Nb 2b 24 S 12k 4.82 .
1 Nb 2b 25 S 12k 4.82 .
1 Nb 2b 26 S 12k 4.82 .
2 Nb 2b 3 Nb 6h 6.85 .
2 Nb 2b 4 Nb 6h 6.85 .
2 Nb 2b 5 Nb 6h 6.85 .
2 Nb 2b 6 Nb 6h 3.34 .
2 Nb 2b 7 Nb 6h 3.34 .
2 Nb 2b 8 Nb 6h 3.34 .
2 Nb 2b 9 Ni 2a 2.99 .
2 Nb 2b 10 Ni 2a 2.99 .
2 Nb 2b 11 S 4f 4.18 .
2 Nb 2b 12 S 4f 5.82 .
2 Nb 2b 13 S 4f 5.82 .
2 Nb 2b 14 S 4f 4.18 .
2 Nb 2b 15 S 12k 2.49 .
2 Nb 2b 16 S 12k 2.49 .
2 Nb 2b 17 S 12k 2.49 .
2 Nb 2b 18 S 12k 4.82 .
2 Nb 2b 19 S 12k 4.82 .
2 Nb 2b 20 S 12k 4.82 .
2 Nb 2b 21 S 12k 4.82 .
2 Nb 2b 22 S 12k 4.82 .
2 Nb 2b 23 S 12k 4.82 .
2 Nb 2b 24 S 12k 2.49 .
2 Nb 2b 25 S 12k 2.49 .
2 Nb 2b 26 S 12k 2.49 .
3 Nb 6h 4 Nb 6h 3.22 .
3 Nb 6h 5 Nb 6h 3.22 .
3 Nb 6h 6 Nb 6h 5.98 .
3 Nb 6h 7 Nb 6h 6.85 .
3 Nb 6h 8 Nb 6h 6.85 .
3 Nb 6h 9 Ni 2a 4.48 .
3 Nb 6h 10 Ni 2a 4.48 .
3 Nb 6h 11 S 4f 4.80 .
3 Nb 6h 12 S 4f 2.46 .
3 Nb 6h 13 S 4f 2.46 .
3 Nb 6h 14 S 4f 4.80 .
3 Nb 6h 15 S 12k 5.81 .
3 Nb 6h 16 S 12k 4.80 .
3 Nb 6h 17 S 12k 4.80 .
3 Nb 6h 18 S 12k 4.14 .
3 Nb 6h 19 S 12k 2.51 .
3 Nb 6h 20 S 12k 2.51 .
3 Nb 6h 21 S 12k 4.14 .
3 Nb 6h 22 S 12k 2.51 .
3 Nb 6h 23 S 12k 2.51 .
3 Nb 6h 24 S 12k 5.81 .
3 Nb 6h 25 S 12k 4.80 .
3 Nb 6h 26 S 12k 4.80 .
4 Nb 6h 5 Nb 6h 3.22 .
4 Nb 6h 6 Nb 6h 6.85 .
4 Nb 6h 7 Nb 6h 5.98 .
4 Nb 6h 8 Nb 6h 6.85 .
4 Nb 6h 9 Ni 2a 4.48 .
4 Nb 6h 10 Ni 2a 4.48 .
4 Nb 6h 11 S 4f 4.80 .
4 Nb 6h 12 S 4f 2.46 .
4 Nb 6h 13 S 4f 2.46 .
4 Nb 6h 14 S 4f 4.80 .
4 Nb 6h 15 S 12k 4.80 .
4 Nb 6h 16 S 12k 5.81 .
4 Nb 6h 17 S 12k 4.80 .
4 Nb 6h 18 S 12k 2.51 .
4 Nb 6h 19 S 12k 4.14 .
4 Nb 6h 20 S 12k 2.51 .
4 Nb 6h 21 S 12k 2.51 .
4 Nb 6h 22 S 12k 4.14 .
4 Nb 6h 23 S 12k 2.51 .
4 Nb 6h 24 S 12k 4.80 .
4 Nb 6h 25 S 12k 5.81 .
4 Nb 6h 26 S 12k 4.80 .
5 Nb 6h 6 Nb 6h 6.85 .
5 Nb 6h 7 Nb 6h 6.85 .
5 Nb 6h 8 Nb 6h 5.98 .
5 Nb 6h 9 Ni 2a 4.48 .
5 Nb 6h 10 Ni 2a 4.48 .
5 Nb 6h 11 S 4f 4.80 .
5 Nb 6h 12 S 4f 2.46 .
5 Nb 6h 13 S 4f 2.46 .
5 Nb 6h 14 S 4f 4.80 .
5 Nb 6h 15 S 12k 4.80 .
5 Nb 6h 16 S 12k 4.80 .
5 Nb 6h 17 S 12k 5.81 .
5 Nb 6h 18 S 12k 2.51 .
5 Nb 6h 19 S 12k 2.51 .
5 Nb 6h 20 S 12k 4.14 .
5 Nb 6h 21 S 12k 2.51 .
5 Nb 6h 22 S 12k 2.51 .
5 Nb 6h 23 S 12k 4.14 .
5 Nb 6h 24 S 12k 4.80 .
5 Nb 6h 25 S 12k 4.80 .
5 Nb 6h 26 S 12k 5.81 .
6 Nb 6h 7 Nb 6h 3.22 .
6 Nb 6h 8 Nb 6h 3.22 .
6 Nb 6h 9 Ni 2a 4.48 .
6 Nb 6h 10 Ni 2a 4.48 .
6 Nb 6h 11 S 4f 2.46 .
6 Nb 6h 12 S 4f 4.80 .
6 Nb 6h 13 S 4f 4.80 .
6 Nb 6h 14 S 4f 2.46 .
6 Nb 6h 15 S 12k 4.14 .
6 Nb 6h 16 S 12k 2.51 .
6 Nb 6h 17 S 12k 2.51 .
6 Nb 6h 18 S 12k 5.81 .
6 Nb 6h 19 S 12k 4.80 .
6 Nb 6h 20 S 12k 4.80 .
6 Nb 6h 21 S 12k 5.81 .
6 Nb 6h 22 S 12k 4.80 .
6 Nb 6h 23 S 12k 4.80 .
6 Nb 6h 24 S 12k 4.14 .
6 Nb 6h 25 S 12k 2.51 .
6 Nb 6h 26 S 12k 2.51 .
7 Nb 6h 8 Nb 6h 3.22 .
7 Nb 6h 9 Ni 2a 4.48 .
7 Nb 6h 10 Ni 2a 4.48 .
7 Nb 6h 11 S 4f 2.46 .
7 Nb 6h 12 S 4f 4.80 .
7 Nb 6h 13 S 4f 4.80 .
7 Nb 6h 14 S 4f 2.46 .
7 Nb 6h 15 S 12k 2.51 .
7 Nb 6h 16 S 12k 4.14 .
7 Nb 6h 17 S 12k 2.51 .
7 Nb 6h 18 S 12k 4.80 .
7 Nb 6h 19 S 12k 5.81 .
7 Nb 6h 20 S 12k 4.80 .
7 Nb 6h 21 S 12k 4.80 .
7 Nb 6h 22 S 12k 5.81 .
7 Nb 6h 23 S 12k 4.80 .
7 Nb 6h 24 S 12k 2.51 .
7 Nb 6h 25 S 12k 4.14 .
7 Nb 6h 26 S 12k 2.51 .
8 Nb 6h 9 Ni 2a 4.48 .
8 Nb 6h 10 Ni 2a 4.48 .
8 Nb 6h 11 S 4f 2.46 .
8 Nb 6h 12 S 4f 4.80 .
8 Nb 6h 13 S 4f 4.80 .
8 Nb 6h 14 S 4f 2.46 .
8 Nb 6h 15 S 12k 2.51 .
8 Nb 6h 16 S 12k 2.51 .
8 Nb 6h 17 S 12k 4.14 .
8 Nb 6h 18 S 12k 4.80 .
8 Nb 6h 19 S 12k 4.80 .
8 Nb 6h 20 S 12k 5.81 .
8 Nb 6h 21 S 12k 4.80 .
8 Nb 6h 22 S 12k 4.80 .
8 Nb 6h 23 S 12k 5.81 .
8 Nb 6h 24 S 12k 2.51 .
8 Nb 6h 25 S 12k 2.51 .
8 Nb 6h 26 S 12k 4.14 .
9 Ni 2a 10 Ni 2a 5.98 .
9 Ni 2a 11 S 4f 6.01 .
9 Ni 2a 12 S 4f 6.01 .
9 Ni 2a 13 S 4f 4.10 .
9 Ni 2a 14 S 4f 4.10 .
9 Ni 2a 15 S 12k 4.95 .
9 Ni 2a 16 S 12k 4.95 .
9 Ni 2a 17 S 12k 4.95 .
9 Ni 2a 18 S 12k 4.95 .
9 Ni 2a 19 S 12k 4.95 .
9 Ni 2a 20 S 12k 4.95 .
9 Ni 2a 21 S 12k 2.40 .
9 Ni 2a 22 S 12k 2.40 .
9 Ni 2a 23 S 12k 2.40 .
9 Ni 2a 24 S 12k 2.40 .
9 Ni 2a 25 S 12k 2.40 .
9 Ni 2a 26 S 12k 2.40 .
10 Ni 2a 11 S 4f 4.10 .
10 Ni 2a 12 S 4f 4.10 .
10 Ni 2a 13 S 4f 6.01 .
10 Ni 2a 14 S 4f 6.01 .
10 Ni 2a 15 S 12k 2.40 .
10 Ni 2a 16 S 12k 2.40 .
10 Ni 2a 17 S 12k 2.40 .
10 Ni 2a 18 S 12k 2.40 .
10 Ni 2a 19 S 12k 2.40 .
10 Ni 2a 20 S 12k 2.40 .
10 Ni 2a 21 S 12k 4.95 .
10 Ni 2a 22 S 12k 4.95 .
10 Ni 2a 23 S 12k 4.95 .
10 Ni 2a 24 S 12k 4.95 .
10 Ni 2a 25 S 12k 4.95 .
10 Ni 2a 26 S 12k 4.95 .
11 S 4f 12 S 4f 4.74 .
11 S 4f 13 S 4f 7.11 .
11 S 4f 14 S 4f 3.23 .
11 S 4f 15 S 12k 3.34 .
11 S 4f 16 S 12k 3.34 .
11 S 4f 17 S 12k 3.34 .
11 S 4f 18 S 12k 3.39 .
11 S 4f 19 S 12k 3.39 .
11 S 4f 20 S 12k 3.39 .
11 S 4f 21 S 12k 6.23 .
11 S 4f 22 S 12k 6.23 .
11 S 4f 23 S 12k 6.23 .
11 S 4f 24 S 12k 4.61 .
11 S 4f 25 S 12k 4.61 .
11 S 4f 26 S 12k 4.61 .
12 S 4f 13 S 4f 3.23 .
12 S 4f 14 S 4f 7.11 .
12 S 4f 15 S 12k 3.39 .
12 S 4f 16 S 12k 3.39 .
12 S 4f 17 S 12k 3.39 .
12 S 4f 18 S 12k 3.34 .
12 S 4f 19 S 12k 3.34 .
12 S 4f 20 S 12k 3.34 .
12 S 4f 21 S 12k 4.61 .
12 S 4f 22 S 12k 4.61 .
12 S 4f 23 S 12k 4.61 .
12 S 4f 24 S 12k 6.23 .
12 S 4f 25 S 12k 6.23 .
12 S 4f 26 S 12k 6.23 .
13 S 4f 14 S 4f 4.74 .
13 S 4f 15 S 12k 6.23 .
13 S 4f 16 S 12k 6.23 .
13 S 4f 17 S 12k 6.23 .
13 S 4f 18 S 12k 4.61 .
13 S 4f 19 S 12k 4.61 .
13 S 4f 20 S 12k 4.61 .
13 S 4f 21 S 12k 3.34 .
13 S 4f 22 S 12k 3.34 .
13 S 4f 23 S 12k 3.34 .
13 S 4f 24 S 12k 3.39 .
13 S 4f 25 S 12k 3.39 .
13 S 4f 26 S 12k 3.39 .
14 S 4f 15 S 12k 4.61 .
14 S 4f 16 S 12k 4.61 .
14 S 4f 17 S 12k 4.61 .
14 S 4f 18 S 12k 6.23 .
14 S 4f 19 S 12k 6.23 .
14 S 4f 20 S 12k 6.23 .
14 S 4f 21 S 12k 3.39 .
14 S 4f 22 S 12k 3.39 .
14 S 4f 23 S 12k 3.39 .
14 S 4f 24 S 12k 3.34 .
14 S 4f 25 S 12k 3.34 .
14 S 4f 26 S 12k 3.34 .
15 S 12k 16 S 12k 3.33 .
15 S 12k 17 S 12k 3.33 .
15 S 12k 18 S 12k 4.79 .
15 S 12k 19 S 12k 3.44 .
15 S 12k 20 S 12k 3.44 .
15 S 12k 21 S 12k 7.11 .
15 S 12k 22 S 12k 6.28 .
15 S 12k 23 S 12k 6.28 .
15 S 12k 24 S 12k 3.13 .
15 S 12k 25 S 12k 4.57 .
15 S 12k 26 S 12k 4.57 .
16 S 12k 17 S 12k 3.33 .
16 S 12k 18 S 12k 3.44 .
16 S 12k 19 S 12k 4.79 .
16 S 12k 20 S 12k 3.44 .
16 S 12k 21 S 12k 6.28 .
16 S 12k 22 S 12k 7.11 .
16 S 12k 23 S 12k 6.28 .
16 S 12k 24 S 12k 4.57 .
16 S 12k 25 S 12k 3.13 .
16 S 12k 26 S 12k 4.57 .
17 S 12k 18 S 12k 3.44 .
17 S 12k 19 S 12k 3.44 .
17 S 12k 20 S 12k 4.79 .
17 S 12k 21 S 12k 6.28 .
17 S 12k 22 S 12k 6.28 .
17 S 12k 23 S 12k 7.11 .
17 S 12k 24 S 12k 4.57 .
17 S 12k 25 S 12k 4.57 .
17 S 12k 26 S 12k 3.13 .
18 S 12k 19 S 12k 3.33 .
18 S 12k 20 S 12k 3.33 .
18 S 12k 21 S 12k 3.13 .
18 S 12k 22 S 12k 4.57 .
18 S 12k 23 S 12k 4.57 .
18 S 12k 24 S 12k 7.11 .
18 S 12k 25 S 12k 6.28 .
18 S 12k 26 S 12k 6.28 .
19 S 12k 20 S 12k 3.33 .
19 S 12k 21 S 12k 4.57 .
19 S 12k 22 S 12k 3.13 .
19 S 12k 23 S 12k 4.57 .
19 S 12k 24 S 12k 6.28 .
19 S 12k 25 S 12k 7.11 .
19 S 12k 26 S 12k 6.28 .
20 S 12k 21 S 12k 4.57 .
20 S 12k 22 S 12k 4.57 .
20 S 12k 23 S 12k 3.13 .
20 S 12k 24 S 12k 6.28 .
20 S 12k 25 S 12k 6.28 .
20 S 12k 26 S 12k 7.11 .
21 S 12k 22 S 12k 3.33 .
21 S 12k 23 S 12k 3.33 .
21 S 12k 24 S 12k 4.79 .
21 S 12k 25 S 12k 3.44 .
21 S 12k 26 S 12k 3.44 .
22 S 12k 23 S 12k 3.33 .
22 S 12k 24 S 12k 3.44 .
22 S 12k 25 S 12k 4.79 .
22 S 12k 26 S 12k 3.44 .
23 S 12k 24 S 12k 3.44 .
23 S 12k 25 S 12k 3.44 .
23 S 12k 26 S 12k 4.79 .
24 S 12k 25 S 12k 3.33 .
24 S 12k 26 S 12k 3.33 .
25 S 12k 26 S 12k 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-1192540
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