Material:

Nb4FeS8

ID:

MMD-2226

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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

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

7

Structure search

MP

Lattice parameters:

a (Å)

25.0084

b (Å)

3.3516

c (Å)

5.7603

α (deg.)

90.000

β (deg.)

103.115

γ (deg.)

90.000

Volume (Å3)

470.226

Density (g/cm3)

4.831

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1034.9 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: 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 4i 0.383444 0.000000 0.390555 -0.00 . .
2 Nb 4i 0.380285 0.500000 0.873005 0.00 . .
3 Nb 4i 0.616556 0.000000 0.609445 -0.00 . .
4 Nb 4i 0.619715 0.500000 0.126995 0.00 . .
5 Nb 4i 0.883444 0.500000 0.390555 -0.00 . .
6 Nb 4i 0.880285 0.000000 0.873005 0.00 . .
7 Nb 4i 0.116556 0.500000 0.609445 -0.00 . .
8 Nb 4i 0.119715 0.000000 0.126995 0.00 . .
9 Fe 2a 0.500000 0.500000 0.000000 0.00 . .
10 Fe 2a 0.000000 0.000000 0.000000 0.00 . .
11 S 4i 0.682945 0.500000 0.520266 0.00 . .
12 S 4i 0.682302 0.000000 0.013271 -0.00 . .
13 S 4i 0.317698 0.000000 0.986729 -0.00 . .
14 S 4i 0.317055 0.500000 0.479734 0.00 . .
15 S 4i 0.446993 0.000000 0.108411 -0.00 . .
16 S 4i 0.448106 0.500000 0.619076 -0.00 . .
17 S 4i 0.551894 0.500000 0.380924 -0.00 . .
18 S 4i 0.553007 0.000000 0.891589 -0.00 . .
19 S 4i 0.182945 0.000000 0.520266 0.00 . .
20 S 4i 0.182302 0.500000 0.013271 -0.00 . .
21 S 4i 0.817698 0.500000 0.986729 -0.00 . .
22 S 4i 0.817055 0.000000 0.479734 0.00 . .
23 S 4i 0.946993 0.500000 0.108411 -0.00 . .
24 S 4i 0.948106 0.000000 0.619076 -0.00 . .
25 S 4i 0.051894 0.000000 0.380924 -0.00 . .
26 S 4i 0.053007 0.500000 0.891589 -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 4i 2 Nb 4i 3.26 .
1 Nb 4i 3 Nb 4i 5.68 .
1 Nb 4i 4 Nb 4i 6.64 .
1 Nb 4i 5 Nb 4i 12.62 .
1 Nb 4i 6 Nb 4i 12.10 .
1 Nb 4i 7 Nb 4i 7.26 .
1 Nb 4i 8 Nb 4i 6.42 .
1 Nb 4i 9 Fe 2a 4.36 .
1 Nb 4i 10 Fe 2a 9.34 .
1 Nb 4i 11 S 4i 7.55 .
1 Nb 4i 12 S 4i 7.52 .
1 Nb 4i 13 S 4i 2.53 .
1 Nb 4i 14 S 4i 2.49 .
1 Nb 4i 15 S 4i 2.52 .
1 Nb 4i 16 S 4i 2.49 .
1 Nb 4i 17 S 4i 4.55 .
1 Nb 4i 18 S 4i 4.56 .
1 Nb 4i 19 S 4i 5.23 .
1 Nb 4i 20 S 4i 5.28 .
1 Nb 4i 21 S 4i 10.75 .
1 Nb 4i 22 S 4i 10.74 .
1 Nb 4i 23 S 4i 10.80 .
1 Nb 4i 24 S 4i 10.79 .
1 Nb 4i 25 S 4i 8.28 .
1 Nb 4i 26 S 4i 8.28 .
2 Nb 4i 3 Nb 4i 6.64 .
2 Nb 4i 4 Nb 4i 5.83 .
2 Nb 4i 5 Nb 4i 12.10 .
2 Nb 4i 6 Nb 4i 12.62 .
2 Nb 4i 7 Nb 4i 6.42 .
2 Nb 4i 8 Nb 4i 7.14 .
2 Nb 4i 9 Fe 2a 2.92 .
2 Nb 4i 10 Fe 2a 9.84 .
2 Nb 4i 11 S 4i 7.64 .
2 Nb 4i 12 S 4i 7.60 .
2 Nb 4i 13 S 4i 2.48 .
2 Nb 4i 14 S 4i 2.45 .
2 Nb 4i 15 S 4i 2.53 .
2 Nb 4i 16 S 4i 2.48 .
2 Nb 4i 17 S 4i 4.61 .
2 Nb 4i 18 S 4i 4.61 .
2 Nb 4i 19 S 4i 5.17 .
2 Nb 4i 20 S 4i 5.19 .
2 Nb 4i 21 S 4i 10.81 .
2 Nb 4i 22 S 4i 10.82 .
2 Nb 4i 23 S 4i 10.73 .
2 Nb 4i 24 S 4i 10.70 .
2 Nb 4i 25 S 4i 8.23 .
2 Nb 4i 26 S 4i 8.21 .
3 Nb 4i 4 Nb 4i 3.26 .
3 Nb 4i 5 Nb 4i 7.26 .
3 Nb 4i 6 Nb 4i 6.42 .
3 Nb 4i 7 Nb 4i 12.62 .
3 Nb 4i 8 Nb 4i 12.10 .
3 Nb 4i 9 Fe 2a 4.36 .
3 Nb 4i 10 Fe 2a 9.34 .
3 Nb 4i 11 S 4i 2.49 .
3 Nb 4i 12 S 4i 2.53 .
3 Nb 4i 13 S 4i 7.52 .
3 Nb 4i 14 S 4i 7.55 .
3 Nb 4i 15 S 4i 4.56 .
3 Nb 4i 16 S 4i 4.55 .
3 Nb 4i 17 S 4i 2.49 .
3 Nb 4i 18 S 4i 2.52 .
3 Nb 4i 19 S 4i 10.74 .
3 Nb 4i 20 S 4i 10.75 .
3 Nb 4i 21 S 4i 5.28 .
3 Nb 4i 22 S 4i 5.23 .
3 Nb 4i 23 S 4i 8.28 .
3 Nb 4i 24 S 4i 8.28 .
3 Nb 4i 25 S 4i 10.79 .
3 Nb 4i 26 S 4i 10.80 .
4 Nb 4i 5 Nb 4i 6.42 .
4 Nb 4i 6 Nb 4i 7.14 .
4 Nb 4i 7 Nb 4i 12.10 .
4 Nb 4i 8 Nb 4i 12.62 .
4 Nb 4i 9 Fe 2a 2.92 .
4 Nb 4i 10 Fe 2a 9.84 .
4 Nb 4i 11 S 4i 2.45 .
4 Nb 4i 12 S 4i 2.48 .
4 Nb 4i 13 S 4i 7.60 .
4 Nb 4i 14 S 4i 7.64 .
4 Nb 4i 15 S 4i 4.61 .
4 Nb 4i 16 S 4i 4.61 .
4 Nb 4i 17 S 4i 2.48 .
4 Nb 4i 18 S 4i 2.53 .
4 Nb 4i 19 S 4i 10.82 .
4 Nb 4i 20 S 4i 10.81 .
4 Nb 4i 21 S 4i 5.19 .
4 Nb 4i 22 S 4i 5.17 .
4 Nb 4i 23 S 4i 8.21 .
4 Nb 4i 24 S 4i 8.23 .
4 Nb 4i 25 S 4i 10.70 .
4 Nb 4i 26 S 4i 10.73 .
5 Nb 4i 6 Nb 4i 3.26 .
5 Nb 4i 7 Nb 4i 5.68 .
5 Nb 4i 8 Nb 4i 6.64 .
5 Nb 4i 9 Fe 2a 9.34 .
5 Nb 4i 10 Fe 2a 4.36 .
5 Nb 4i 11 S 4i 5.23 .
5 Nb 4i 12 S 4i 5.28 .
5 Nb 4i 13 S 4i 10.75 .
5 Nb 4i 14 S 4i 10.74 .
5 Nb 4i 15 S 4i 10.80 .
5 Nb 4i 16 S 4i 10.79 .
5 Nb 4i 17 S 4i 8.28 .
5 Nb 4i 18 S 4i 8.28 .
5 Nb 4i 19 S 4i 7.55 .
5 Nb 4i 20 S 4i 7.52 .
5 Nb 4i 21 S 4i 2.53 .
5 Nb 4i 22 S 4i 2.49 .
5 Nb 4i 23 S 4i 2.52 .
5 Nb 4i 24 S 4i 2.49 .
5 Nb 4i 25 S 4i 4.55 .
5 Nb 4i 26 S 4i 4.56 .
6 Nb 4i 7 Nb 4i 6.64 .
6 Nb 4i 8 Nb 4i 5.83 .
6 Nb 4i 9 Fe 2a 9.84 .
6 Nb 4i 10 Fe 2a 2.92 .
6 Nb 4i 11 S 4i 5.17 .
6 Nb 4i 12 S 4i 5.19 .
6 Nb 4i 13 S 4i 10.81 .
6 Nb 4i 14 S 4i 10.82 .
6 Nb 4i 15 S 4i 10.73 .
6 Nb 4i 16 S 4i 10.70 .
6 Nb 4i 17 S 4i 8.23 .
6 Nb 4i 18 S 4i 8.21 .
6 Nb 4i 19 S 4i 7.64 .
6 Nb 4i 20 S 4i 7.60 .
6 Nb 4i 21 S 4i 2.48 .
6 Nb 4i 22 S 4i 2.45 .
6 Nb 4i 23 S 4i 2.53 .
6 Nb 4i 24 S 4i 2.48 .
6 Nb 4i 25 S 4i 4.61 .
6 Nb 4i 26 S 4i 4.61 .
7 Nb 4i 8 Nb 4i 3.26 .
7 Nb 4i 9 Fe 2a 9.34 .
7 Nb 4i 10 Fe 2a 4.36 .
7 Nb 4i 11 S 4i 10.74 .
7 Nb 4i 12 S 4i 10.75 .
7 Nb 4i 13 S 4i 5.28 .
7 Nb 4i 14 S 4i 5.23 .
7 Nb 4i 15 S 4i 8.28 .
7 Nb 4i 16 S 4i 8.28 .
7 Nb 4i 17 S 4i 10.79 .
7 Nb 4i 18 S 4i 10.80 .
7 Nb 4i 19 S 4i 2.49 .
7 Nb 4i 20 S 4i 2.53 .
7 Nb 4i 21 S 4i 7.52 .
7 Nb 4i 22 S 4i 7.55 .
7 Nb 4i 23 S 4i 4.56 .
7 Nb 4i 24 S 4i 4.55 .
7 Nb 4i 25 S 4i 2.49 .
7 Nb 4i 26 S 4i 2.52 .
8 Nb 4i 9 Fe 2a 9.84 .
8 Nb 4i 10 Fe 2a 2.92 .
8 Nb 4i 11 S 4i 10.82 .
8 Nb 4i 12 S 4i 10.81 .
8 Nb 4i 13 S 4i 5.19 .
8 Nb 4i 14 S 4i 5.17 .
8 Nb 4i 15 S 4i 8.21 .
8 Nb 4i 16 S 4i 8.23 .
8 Nb 4i 17 S 4i 10.70 .
8 Nb 4i 18 S 4i 10.73 .
8 Nb 4i 19 S 4i 2.45 .
8 Nb 4i 20 S 4i 2.48 .
8 Nb 4i 21 S 4i 7.60 .
8 Nb 4i 22 S 4i 7.64 .
8 Nb 4i 23 S 4i 4.61 .
8 Nb 4i 24 S 4i 4.61 .
8 Nb 4i 25 S 4i 2.48 .
8 Nb 4i 26 S 4i 2.53 .
9 Fe 2a 10 Fe 2a 12.62 .
9 Fe 2a 11 S 4i 4.87 .
9 Fe 2a 12 S 4i 4.84 .
9 Fe 2a 13 S 4i 4.84 .
9 Fe 2a 14 S 4i 4.87 .
9 Fe 2a 15 S 4i 2.31 .
9 Fe 2a 16 S 4i 2.28 .
9 Fe 2a 17 S 4i 2.28 .
9 Fe 2a 18 S 4i 2.31 .
9 Fe 2a 19 S 4i 7.96 .
9 Fe 2a 20 S 4i 7.96 .
9 Fe 2a 21 S 4i 7.96 .
9 Fe 2a 22 S 4i 7.96 .
9 Fe 2a 23 S 4i 11.05 .
9 Fe 2a 24 S 4i 11.09 .
9 Fe 2a 25 S 4i 11.09 .
9 Fe 2a 26 S 4i 11.05 .
10 Fe 2a 11 S 4i 7.96 .
10 Fe 2a 12 S 4i 7.96 .
10 Fe 2a 13 S 4i 7.96 .
10 Fe 2a 14 S 4i 7.96 .
10 Fe 2a 15 S 4i 11.05 .
10 Fe 2a 16 S 4i 11.09 .
10 Fe 2a 17 S 4i 11.09 .
10 Fe 2a 18 S 4i 11.05 .
10 Fe 2a 19 S 4i 4.87 .
10 Fe 2a 20 S 4i 4.84 .
10 Fe 2a 21 S 4i 4.84 .
10 Fe 2a 22 S 4i 4.87 .
10 Fe 2a 23 S 4i 2.31 .
10 Fe 2a 24 S 4i 2.28 .
10 Fe 2a 25 S 4i 2.28 .
10 Fe 2a 26 S 4i 2.31 .
11 S 4i 12 S 4i 3.30 .
11 S 4i 13 S 4i 9.11 .
11 S 4i 14 S 4i 9.10 .
11 S 4i 15 S 4i 6.07 .
11 S 4i 16 S 4i 6.03 .
11 S 4i 17 S 4i 3.19 .
11 S 4i 18 S 4i 4.59 .
11 S 4i 19 S 4i 12.62 .
11 S 4i 20 S 4i 12.16 .
11 S 4i 21 S 4i 3.80 .
11 S 4i 22 S 4i 3.80 .
11 S 4i 23 S 4i 6.70 .
11 S 4i 24 S 4i 6.74 .
11 S 4i 25 S 4i 9.58 .
11 S 4i 26 S 4i 9.01 .
12 S 4i 13 S 4i 9.08 .
12 S 4i 14 S 4i 9.11 .
12 S 4i 15 S 4i 6.03 .
12 S 4i 16 S 4i 6.02 .
12 S 4i 17 S 4i 4.59 .
12 S 4i 18 S 4i 3.15 .
12 S 4i 19 S 4i 12.16 .
12 S 4i 20 S 4i 12.62 .
12 S 4i 21 S 4i 3.81 .
12 S 4i 22 S 4i 3.80 .
12 S 4i 23 S 4i 6.73 .
12 S 4i 24 S 4i 6.77 .
12 S 4i 25 S 4i 9.00 .
12 S 4i 26 S 4i 9.60 .
13 S 4i 14 S 4i 3.30 .
13 S 4i 15 S 4i 3.15 .
13 S 4i 16 S 4i 4.59 .
13 S 4i 17 S 4i 6.02 .
13 S 4i 18 S 4i 6.03 .
13 S 4i 19 S 4i 3.80 .
13 S 4i 20 S 4i 3.81 .
13 S 4i 21 S 4i 12.62 .
13 S 4i 22 S 4i 12.16 .
13 S 4i 23 S 4i 9.60 .
13 S 4i 24 S 4i 9.00 .
13 S 4i 25 S 4i 6.77 .
13 S 4i 26 S 4i 6.73 .
14 S 4i 15 S 4i 4.59 .
14 S 4i 16 S 4i 3.19 .
14 S 4i 17 S 4i 6.03 .
14 S 4i 18 S 4i 6.07 .
14 S 4i 19 S 4i 3.80 .
14 S 4i 20 S 4i 3.80 .
14 S 4i 21 S 4i 12.16 .
14 S 4i 22 S 4i 12.62 .
14 S 4i 23 S 4i 9.01 .
14 S 4i 24 S 4i 9.58 .
14 S 4i 25 S 4i 6.74 .
14 S 4i 26 S 4i 6.70 .
15 S 4i 16 S 4i 3.28 .
15 S 4i 17 S 4i 3.21 .
15 S 4i 18 S 4i 3.18 .
15 S 4i 19 S 4i 6.70 .
15 S 4i 20 S 4i 6.73 .
15 S 4i 21 S 4i 9.60 .
15 S 4i 22 S 4i 9.01 .
15 S 4i 23 S 4i 12.62 .
15 S 4i 24 S 4i 12.15 .
15 S 4i 25 S 4i 9.82 .
15 S 4i 26 S 4i 9.79 .
16 S 4i 17 S 4i 3.20 .
16 S 4i 18 S 4i 3.21 .
16 S 4i 19 S 4i 6.74 .
16 S 4i 20 S 4i 6.77 .
16 S 4i 21 S 4i 9.00 .
16 S 4i 22 S 4i 9.58 .
16 S 4i 23 S 4i 12.15 .
16 S 4i 24 S 4i 12.62 .
16 S 4i 25 S 4i 9.83 .
16 S 4i 26 S 4i 9.82 .
17 S 4i 18 S 4i 3.28 .
17 S 4i 19 S 4i 9.58 .
17 S 4i 20 S 4i 9.00 .
17 S 4i 21 S 4i 6.77 .
17 S 4i 22 S 4i 6.74 .
17 S 4i 23 S 4i 9.82 .
17 S 4i 24 S 4i 9.83 .
17 S 4i 25 S 4i 12.62 .
17 S 4i 26 S 4i 12.15 .
18 S 4i 19 S 4i 9.01 .
18 S 4i 20 S 4i 9.60 .
18 S 4i 21 S 4i 6.73 .
18 S 4i 22 S 4i 6.70 .
18 S 4i 23 S 4i 9.79 .
18 S 4i 24 S 4i 9.82 .
18 S 4i 25 S 4i 12.15 .
18 S 4i 26 S 4i 12.62 .
19 S 4i 20 S 4i 3.30 .
19 S 4i 21 S 4i 9.11 .
19 S 4i 22 S 4i 9.10 .
19 S 4i 23 S 4i 6.07 .
19 S 4i 24 S 4i 6.03 .
19 S 4i 25 S 4i 3.19 .
19 S 4i 26 S 4i 4.59 .
20 S 4i 21 S 4i 9.08 .
20 S 4i 22 S 4i 9.11 .
20 S 4i 23 S 4i 6.03 .
20 S 4i 24 S 4i 6.02 .
20 S 4i 25 S 4i 4.59 .
20 S 4i 26 S 4i 3.15 .
21 S 4i 22 S 4i 3.30 .
21 S 4i 23 S 4i 3.15 .
21 S 4i 24 S 4i 4.59 .
21 S 4i 25 S 4i 6.02 .
21 S 4i 26 S 4i 6.03 .
22 S 4i 23 S 4i 4.59 .
22 S 4i 24 S 4i 3.19 .
22 S 4i 25 S 4i 6.03 .
22 S 4i 26 S 4i 6.07 .
23 S 4i 24 S 4i 3.28 .
23 S 4i 25 S 4i 3.21 .
23 S 4i 26 S 4i 3.18 .
24 S 4i 25 S 4i 3.20 .
24 S 4i 26 S 4i 3.21 .
25 S 4i 26 S 4i 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-1220569
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