Material:

Nb4FeS8

ID:

MMD-2124

Explore database:

Compounds with the same formula: Nb4FeS8 (2 entries found)
Compounds with the same elements: Nb-Fe-S (5 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

Nb4FeS8

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)

6.6466

b (Å)

6.6466

c (Å)

11.6795

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

446.846

Density (g/cm3)

5.084

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1057.8 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: Nb4FeS8

2 entries found

Compounds with the same elements: Nb-Fe-S

5 entries found

Binary compounds in Nb-Fe system

11 entries found

Binary compounds in Nb-S system

No entries found

Binary compounds in Fe-S system

45 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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 0.00 . .
2 Nb 2b 0.000000 0.000000 0.750000 0.00 . .
3 Nb 6h 0.493737 0.987475 0.750000 -0.00 . .
4 Nb 6h 0.012525 0.506263 0.750000 -0.00 . .
5 Nb 6h 0.493737 0.506263 0.750000 -0.00 . .
6 Nb 6h 0.506263 0.012525 0.250000 -0.00 . .
7 Nb 6h 0.987475 0.493737 0.250000 -0.00 . .
8 Nb 6h 0.506263 0.493737 0.250000 -0.00 . .
9 Fe 2a 0.000000 0.000000 0.500000 0.00 . .
10 Fe 2a 0.000000 0.000000 0.000000 0.00 . .
11 S 4f 0.333333 0.666667 0.888025 0.00 . .
12 S 4f 0.666667 0.333333 0.111975 0.00 . .
13 S 4f 0.666667 0.333333 0.388025 0.00 . .
14 S 4f 0.333333 0.666667 0.611975 0.00 . .
15 S 12k 0.835624 0.671248 0.884742 -0.00 . .
16 S 12k 0.328752 0.164376 0.884742 -0.00 . .
17 S 12k 0.835624 0.164376 0.884742 -0.00 . .
18 S 12k 0.164376 0.328752 0.115258 -0.00 . .
19 S 12k 0.671248 0.835624 0.115258 -0.00 . .
20 S 12k 0.164376 0.835624 0.115258 -0.00 . .
21 S 12k 0.164376 0.328752 0.384742 -0.00 . .
22 S 12k 0.671248 0.835624 0.384742 -0.00 . .
23 S 12k 0.164376 0.835624 0.384742 -0.00 . .
24 S 12k 0.835624 0.671248 0.615258 -0.00 . .
25 S 12k 0.328752 0.164376 0.615258 -0.00 . .
26 S 12k 0.835624 0.164376 0.615258 -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 2b 2 Nb 2b 5.84 .
1 Nb 2b 3 Nb 6h 6.72 .
1 Nb 2b 4 Nb 6h 6.72 .
1 Nb 2b 5 Nb 6h 6.72 .
1 Nb 2b 6 Nb 6h 3.32 .
1 Nb 2b 7 Nb 6h 3.32 .
1 Nb 2b 8 Nb 6h 3.32 .
1 Nb 2b 9 Fe 2a 2.92 .
1 Nb 2b 10 Fe 2a 2.92 .
1 Nb 2b 11 S 4f 5.71 .
1 Nb 2b 12 S 4f 4.16 .
1 Nb 2b 13 S 4f 4.16 .
1 Nb 2b 14 S 4f 5.71 .
1 Nb 2b 15 S 12k 4.67 .
1 Nb 2b 16 S 12k 4.67 .
1 Nb 2b 17 S 12k 4.67 .
1 Nb 2b 18 S 12k 2.46 .
1 Nb 2b 19 S 12k 2.46 .
1 Nb 2b 20 S 12k 2.46 .
1 Nb 2b 21 S 12k 2.46 .
1 Nb 2b 22 S 12k 2.46 .
1 Nb 2b 23 S 12k 2.46 .
1 Nb 2b 24 S 12k 4.67 .
1 Nb 2b 25 S 12k 4.67 .
1 Nb 2b 26 S 12k 4.67 .
2 Nb 2b 3 Nb 6h 3.32 .
2 Nb 2b 4 Nb 6h 3.32 .
2 Nb 2b 5 Nb 6h 3.32 .
2 Nb 2b 6 Nb 6h 6.72 .
2 Nb 2b 7 Nb 6h 6.72 .
2 Nb 2b 8 Nb 6h 6.72 .
2 Nb 2b 9 Fe 2a 2.92 .
2 Nb 2b 10 Fe 2a 2.92 .
2 Nb 2b 11 S 4f 4.16 .
2 Nb 2b 12 S 4f 5.71 .
2 Nb 2b 13 S 4f 5.71 .
2 Nb 2b 14 S 4f 4.16 .
2 Nb 2b 15 S 12k 2.46 .
2 Nb 2b 16 S 12k 2.46 .
2 Nb 2b 17 S 12k 2.46 .
2 Nb 2b 18 S 12k 4.67 .
2 Nb 2b 19 S 12k 4.67 .
2 Nb 2b 20 S 12k 4.67 .
2 Nb 2b 21 S 12k 4.67 .
2 Nb 2b 22 S 12k 4.67 .
2 Nb 2b 23 S 12k 4.67 .
2 Nb 2b 24 S 12k 2.46 .
2 Nb 2b 25 S 12k 2.46 .
2 Nb 2b 26 S 12k 2.46 .
3 Nb 6h 4 Nb 6h 3.20 .
3 Nb 6h 5 Nb 6h 3.20 .
3 Nb 6h 6 Nb 6h 5.84 .
3 Nb 6h 7 Nb 6h 6.72 .
3 Nb 6h 8 Nb 6h 6.72 .
3 Nb 6h 9 Fe 2a 4.42 .
3 Nb 6h 10 Fe 2a 4.42 .
3 Nb 6h 11 S 4f 2.45 .
3 Nb 6h 12 S 4f 4.67 .
3 Nb 6h 13 S 4f 4.67 .
3 Nb 6h 14 S 4f 2.45 .
3 Nb 6h 15 S 12k 4.10 .
3 Nb 6h 16 S 12k 2.52 .
3 Nb 6h 17 S 12k 2.52 .
3 Nb 6h 18 S 12k 5.71 .
3 Nb 6h 19 S 12k 4.67 .
3 Nb 6h 20 S 12k 4.67 .
3 Nb 6h 21 S 12k 5.71 .
3 Nb 6h 22 S 12k 4.67 .
3 Nb 6h 23 S 12k 4.67 .
3 Nb 6h 24 S 12k 4.10 .
3 Nb 6h 25 S 12k 2.52 .
3 Nb 6h 26 S 12k 2.52 .
4 Nb 6h 5 Nb 6h 3.20 .
4 Nb 6h 6 Nb 6h 6.72 .
4 Nb 6h 7 Nb 6h 5.84 .
4 Nb 6h 8 Nb 6h 6.72 .
4 Nb 6h 9 Fe 2a 4.42 .
4 Nb 6h 10 Fe 2a 4.42 .
4 Nb 6h 11 S 4f 2.45 .
4 Nb 6h 12 S 4f 4.67 .
4 Nb 6h 13 S 4f 4.67 .
4 Nb 6h 14 S 4f 2.45 .
4 Nb 6h 15 S 12k 2.52 .
4 Nb 6h 16 S 12k 4.10 .
4 Nb 6h 17 S 12k 2.52 .
4 Nb 6h 18 S 12k 4.67 .
4 Nb 6h 19 S 12k 5.71 .
4 Nb 6h 20 S 12k 4.67 .
4 Nb 6h 21 S 12k 4.67 .
4 Nb 6h 22 S 12k 5.71 .
4 Nb 6h 23 S 12k 4.67 .
4 Nb 6h 24 S 12k 2.52 .
4 Nb 6h 25 S 12k 4.10 .
4 Nb 6h 26 S 12k 2.52 .
5 Nb 6h 6 Nb 6h 6.72 .
5 Nb 6h 7 Nb 6h 6.72 .
5 Nb 6h 8 Nb 6h 5.84 .
5 Nb 6h 9 Fe 2a 4.42 .
5 Nb 6h 10 Fe 2a 4.42 .
5 Nb 6h 11 S 4f 2.45 .
5 Nb 6h 12 S 4f 4.67 .
5 Nb 6h 13 S 4f 4.67 .
5 Nb 6h 14 S 4f 2.45 .
5 Nb 6h 15 S 12k 2.52 .
5 Nb 6h 16 S 12k 2.52 .
5 Nb 6h 17 S 12k 4.10 .
5 Nb 6h 18 S 12k 4.67 .
5 Nb 6h 19 S 12k 4.67 .
5 Nb 6h 20 S 12k 5.71 .
5 Nb 6h 21 S 12k 4.67 .
5 Nb 6h 22 S 12k 4.67 .
5 Nb 6h 23 S 12k 5.71 .
5 Nb 6h 24 S 12k 2.52 .
5 Nb 6h 25 S 12k 2.52 .
5 Nb 6h 26 S 12k 4.10 .
6 Nb 6h 7 Nb 6h 3.20 .
6 Nb 6h 8 Nb 6h 3.20 .
6 Nb 6h 9 Fe 2a 4.42 .
6 Nb 6h 10 Fe 2a 4.42 .
6 Nb 6h 11 S 4f 4.67 .
6 Nb 6h 12 S 4f 2.45 .
6 Nb 6h 13 S 4f 2.45 .
6 Nb 6h 14 S 4f 4.67 .
6 Nb 6h 15 S 12k 5.71 .
6 Nb 6h 16 S 12k 4.67 .
6 Nb 6h 17 S 12k 4.67 .
6 Nb 6h 18 S 12k 4.10 .
6 Nb 6h 19 S 12k 2.52 .
6 Nb 6h 20 S 12k 2.52 .
6 Nb 6h 21 S 12k 4.10 .
6 Nb 6h 22 S 12k 2.52 .
6 Nb 6h 23 S 12k 2.52 .
6 Nb 6h 24 S 12k 5.71 .
6 Nb 6h 25 S 12k 4.67 .
6 Nb 6h 26 S 12k 4.67 .
7 Nb 6h 8 Nb 6h 3.20 .
7 Nb 6h 9 Fe 2a 4.42 .
7 Nb 6h 10 Fe 2a 4.42 .
7 Nb 6h 11 S 4f 4.67 .
7 Nb 6h 12 S 4f 2.45 .
7 Nb 6h 13 S 4f 2.45 .
7 Nb 6h 14 S 4f 4.67 .
7 Nb 6h 15 S 12k 4.67 .
7 Nb 6h 16 S 12k 5.71 .
7 Nb 6h 17 S 12k 4.67 .
7 Nb 6h 18 S 12k 2.52 .
7 Nb 6h 19 S 12k 4.10 .
7 Nb 6h 20 S 12k 2.52 .
7 Nb 6h 21 S 12k 2.52 .
7 Nb 6h 22 S 12k 4.10 .
7 Nb 6h 23 S 12k 2.52 .
7 Nb 6h 24 S 12k 4.67 .
7 Nb 6h 25 S 12k 5.71 .
7 Nb 6h 26 S 12k 4.67 .
8 Nb 6h 9 Fe 2a 4.42 .
8 Nb 6h 10 Fe 2a 4.42 .
8 Nb 6h 11 S 4f 4.67 .
8 Nb 6h 12 S 4f 2.45 .
8 Nb 6h 13 S 4f 2.45 .
8 Nb 6h 14 S 4f 4.67 .
8 Nb 6h 15 S 12k 4.67 .
8 Nb 6h 16 S 12k 4.67 .
8 Nb 6h 17 S 12k 5.71 .
8 Nb 6h 18 S 12k 2.52 .
8 Nb 6h 19 S 12k 2.52 .
8 Nb 6h 20 S 12k 4.10 .
8 Nb 6h 21 S 12k 2.52 .
8 Nb 6h 22 S 12k 2.52 .
8 Nb 6h 23 S 12k 4.10 .
8 Nb 6h 24 S 12k 4.67 .
8 Nb 6h 25 S 12k 4.67 .
8 Nb 6h 26 S 12k 5.71 .
9 Fe 2a 10 Fe 2a 5.84 .
9 Fe 2a 11 S 4f 5.94 .
9 Fe 2a 12 S 4f 5.94 .
9 Fe 2a 13 S 4f 4.05 .
9 Fe 2a 14 S 4f 4.05 .
9 Fe 2a 15 S 12k 4.88 .
9 Fe 2a 16 S 12k 4.88 .
9 Fe 2a 17 S 12k 4.88 .
9 Fe 2a 18 S 12k 4.88 .
9 Fe 2a 19 S 12k 4.88 .
9 Fe 2a 20 S 12k 4.88 .
9 Fe 2a 21 S 12k 2.32 .
9 Fe 2a 22 S 12k 2.32 .
9 Fe 2a 23 S 12k 2.32 .
9 Fe 2a 24 S 12k 2.32 .
9 Fe 2a 25 S 12k 2.32 .
9 Fe 2a 26 S 12k 2.32 .
10 Fe 2a 11 S 4f 4.05 .
10 Fe 2a 12 S 4f 4.05 .
10 Fe 2a 13 S 4f 5.94 .
10 Fe 2a 14 S 4f 5.94 .
10 Fe 2a 15 S 12k 2.32 .
10 Fe 2a 16 S 12k 2.32 .
10 Fe 2a 17 S 12k 2.32 .
10 Fe 2a 18 S 12k 2.32 .
10 Fe 2a 19 S 12k 2.32 .
10 Fe 2a 20 S 12k 2.32 .
10 Fe 2a 21 S 12k 4.88 .
10 Fe 2a 22 S 12k 4.88 .
10 Fe 2a 23 S 12k 4.88 .
10 Fe 2a 24 S 12k 4.88 .
10 Fe 2a 25 S 12k 4.88 .
10 Fe 2a 26 S 12k 4.88 .
11 S 4f 12 S 4f 4.64 .
11 S 4f 13 S 4f 6.99 .
11 S 4f 14 S 4f 3.22 .
11 S 4f 15 S 12k 3.32 .
11 S 4f 16 S 12k 3.32 .
11 S 4f 17 S 12k 3.32 .
11 S 4f 18 S 12k 3.29 .
11 S 4f 19 S 12k 3.29 .
11 S 4f 20 S 12k 3.29 .
11 S 4f 21 S 12k 6.12 .
11 S 4f 22 S 12k 6.12 .
11 S 4f 23 S 12k 6.12 .
11 S 4f 24 S 12k 4.60 .
11 S 4f 25 S 12k 4.60 .
11 S 4f 26 S 12k 4.60 .
12 S 4f 13 S 4f 3.22 .
12 S 4f 14 S 4f 6.99 .
12 S 4f 15 S 12k 3.29 .
12 S 4f 16 S 12k 3.29 .
12 S 4f 17 S 12k 3.29 .
12 S 4f 18 S 12k 3.32 .
12 S 4f 19 S 12k 3.32 .
12 S 4f 20 S 12k 3.32 .
12 S 4f 21 S 12k 4.60 .
12 S 4f 22 S 12k 4.60 .
12 S 4f 23 S 12k 4.60 .
12 S 4f 24 S 12k 6.12 .
12 S 4f 25 S 12k 6.12 .
12 S 4f 26 S 12k 6.12 .
13 S 4f 14 S 4f 4.64 .
13 S 4f 15 S 12k 6.12 .
13 S 4f 16 S 12k 6.12 .
13 S 4f 17 S 12k 6.12 .
13 S 4f 18 S 12k 4.60 .
13 S 4f 19 S 12k 4.60 .
13 S 4f 20 S 12k 4.60 .
13 S 4f 21 S 12k 3.32 .
13 S 4f 22 S 12k 3.32 .
13 S 4f 23 S 12k 3.32 .
13 S 4f 24 S 12k 3.29 .
13 S 4f 25 S 12k 3.29 .
13 S 4f 26 S 12k 3.29 .
14 S 4f 15 S 12k 4.60 .
14 S 4f 16 S 12k 4.60 .
14 S 4f 17 S 12k 4.60 .
14 S 4f 18 S 12k 6.12 .
14 S 4f 19 S 12k 6.12 .
14 S 4f 20 S 12k 6.12 .
14 S 4f 21 S 12k 3.29 .
14 S 4f 22 S 12k 3.29 .
14 S 4f 23 S 12k 3.29 .
14 S 4f 24 S 12k 3.32 .
14 S 4f 25 S 12k 3.32 .
14 S 4f 26 S 12k 3.32 .
15 S 12k 16 S 12k 3.28 .
15 S 12k 17 S 12k 3.28 .
15 S 12k 18 S 12k 4.64 .
15 S 12k 19 S 12k 3.29 .
15 S 12k 20 S 12k 3.29 .
15 S 12k 21 S 12k 6.96 .
15 S 12k 22 S 12k 6.14 .
15 S 12k 23 S 12k 6.14 .
15 S 12k 24 S 12k 3.15 .
15 S 12k 25 S 12k 4.54 .
15 S 12k 26 S 12k 4.54 .
16 S 12k 17 S 12k 3.28 .
16 S 12k 18 S 12k 3.29 .
16 S 12k 19 S 12k 4.64 .
16 S 12k 20 S 12k 3.29 .
16 S 12k 21 S 12k 6.14 .
16 S 12k 22 S 12k 6.96 .
16 S 12k 23 S 12k 6.14 .
16 S 12k 24 S 12k 4.54 .
16 S 12k 25 S 12k 3.15 .
16 S 12k 26 S 12k 4.54 .
17 S 12k 18 S 12k 3.29 .
17 S 12k 19 S 12k 3.29 .
17 S 12k 20 S 12k 4.64 .
17 S 12k 21 S 12k 6.14 .
17 S 12k 22 S 12k 6.14 .
17 S 12k 23 S 12k 6.96 .
17 S 12k 24 S 12k 4.54 .
17 S 12k 25 S 12k 4.54 .
17 S 12k 26 S 12k 3.15 .
18 S 12k 19 S 12k 3.28 .
18 S 12k 20 S 12k 3.28 .
18 S 12k 21 S 12k 3.15 .
18 S 12k 22 S 12k 4.54 .
18 S 12k 23 S 12k 4.54 .
18 S 12k 24 S 12k 6.96 .
18 S 12k 25 S 12k 6.14 .
18 S 12k 26 S 12k 6.14 .
19 S 12k 20 S 12k 3.28 .
19 S 12k 21 S 12k 4.54 .
19 S 12k 22 S 12k 3.15 .
19 S 12k 23 S 12k 4.54 .
19 S 12k 24 S 12k 6.14 .
19 S 12k 25 S 12k 6.96 .
19 S 12k 26 S 12k 6.14 .
20 S 12k 21 S 12k 4.54 .
20 S 12k 22 S 12k 4.54 .
20 S 12k 23 S 12k 3.15 .
20 S 12k 24 S 12k 6.14 .
20 S 12k 25 S 12k 6.14 .
20 S 12k 26 S 12k 6.96 .
21 S 12k 22 S 12k 3.28 .
21 S 12k 23 S 12k 3.28 .
21 S 12k 24 S 12k 4.64 .
21 S 12k 25 S 12k 3.29 .
21 S 12k 26 S 12k 3.29 .
22 S 12k 23 S 12k 3.28 .
22 S 12k 24 S 12k 3.29 .
22 S 12k 25 S 12k 4.64 .
22 S 12k 26 S 12k 3.29 .
23 S 12k 24 S 12k 3.29 .
23 S 12k 25 S 12k 3.29 .
23 S 12k 26 S 12k 4.64 .
24 S 12k 25 S 12k 3.28 .
24 S 12k 26 S 12k 3.28 .
25 S 12k 26 S 12k 3.28 .
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-1193686
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