Material:

Mn(NbS2)4

ID:

MMD-3038

Explore database:

Compounds with the same formula: Mn(NbS2)4 (1 entry found)
Compounds with the same elements: Mn-Nb-S (4 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

Mn(NbS2)4

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)

6.6495

b (Å)

6.6495

c (Å)

11.7211

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

448.821

Density (g/cm3)

5.055

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1079.3 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: Mn(NbS2)4

1 entry found

Compounds with the same elements: Mn-Nb-S

4 entries found

Binary compounds in Mn-Nb system

1 entry found

Binary compounds in Mn-S system

12 entries found

Binary compounds in Nb-S system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

6.38 μB/cell

Averaged magnetic moment

0.25 μB/atom

Magnetic polarization, Js = μ0Ms

0.17 T (= 135.3 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 Mn 2a 0.000000 0.000000 0.000000 2.73 . .
2 Mn 2a 0.000000 0.000000 0.500000 2.73 . .
3 Nb 6h 0.495239 0.990478 0.750000 0.02 . .
4 Nb 6h 0.990478 0.495239 0.250000 0.02 . .
5 Nb 6h 0.504761 0.495239 0.250000 0.02 . .
6 Nb 6h 0.009522 0.504761 0.750000 0.02 . .
7 Nb 6h 0.000000 0.000000 0.250000 -0.01 . .
8 Nb 6h 0.000000 0.000000 0.750000 -0.01 . .
9 Nb 2b 0.495239 0.504761 0.750000 0.02 . .
10 Nb 2b 0.504761 0.009522 0.250000 0.02 . .
11 S 4f 0.666667 0.333333 0.386378 0.01 . .
12 S 4f 0.333333 0.666667 0.613622 0.01 . .
13 S 4f 0.835894 0.164105 0.615030 0.01 . .
14 S 4f 0.671789 0.835894 0.384970 0.01 . .
15 S 12k 0.835894 0.164105 0.884970 0.01 . .
16 S 12k 0.671789 0.835894 0.115030 0.01 . .
17 S 12k 0.333333 0.666667 0.886378 0.01 . .
18 S 12k 0.835894 0.671789 0.615030 0.01 . .
19 S 12k 0.164105 0.328211 0.115030 0.01 . .
20 S 12k 0.164105 0.328211 0.384970 0.01 . .
21 S 12k 0.835894 0.671789 0.884970 0.01 . .
22 S 12k 0.666667 0.333333 0.113622 0.01 . .
23 S 12k 0.328211 0.164106 0.884970 0.01 . .
24 S 12k 0.164106 0.835894 0.115030 0.01 . .
25 S 12k 0.164106 0.835894 0.384970 0.01 . .
26 S 12k 0.328211 0.164106 0.615030 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 Mn 2a 2 Mn 2a 5.86 .
1 Mn 2a 3 Nb 6h 4.43 .
1 Mn 2a 4 Nb 6h 4.43 .
1 Mn 2a 5 Nb 6h 4.43 .
1 Mn 2a 6 Nb 6h 4.43 .
1 Mn 2a 7 Nb 6h 2.93 .
1 Mn 2a 8 Nb 6h 2.93 .
1 Mn 2a 9 Nb 2b 4.43 .
1 Mn 2a 10 Nb 2b 4.43 .
1 Mn 2a 11 S 4f 5.94 .
1 Mn 2a 12 S 4f 5.94 .
1 Mn 2a 13 S 4f 4.89 .
1 Mn 2a 14 S 4f 4.89 .
1 Mn 2a 15 S 12k 2.32 .
1 Mn 2a 16 S 12k 2.32 .
1 Mn 2a 17 S 12k 4.06 .
1 Mn 2a 18 S 12k 4.89 .
1 Mn 2a 19 S 12k 2.32 .
1 Mn 2a 20 S 12k 4.89 .
1 Mn 2a 21 S 12k 2.32 .
1 Mn 2a 22 S 12k 4.06 .
1 Mn 2a 23 S 12k 2.32 .
1 Mn 2a 24 S 12k 2.32 .
1 Mn 2a 25 S 12k 4.89 .
1 Mn 2a 26 S 12k 4.89 .
2 Mn 2a 3 Nb 6h 4.43 .
2 Mn 2a 4 Nb 6h 4.43 .
2 Mn 2a 5 Nb 6h 4.43 .
2 Mn 2a 6 Nb 6h 4.43 .
2 Mn 2a 7 Nb 6h 2.93 .
2 Mn 2a 8 Nb 6h 2.93 .
2 Mn 2a 9 Nb 2b 4.43 .
2 Mn 2a 10 Nb 2b 4.43 .
2 Mn 2a 11 S 4f 4.06 .
2 Mn 2a 12 S 4f 4.06 .
2 Mn 2a 13 S 4f 2.32 .
2 Mn 2a 14 S 4f 2.32 .
2 Mn 2a 15 S 12k 4.89 .
2 Mn 2a 16 S 12k 4.89 .
2 Mn 2a 17 S 12k 5.94 .
2 Mn 2a 18 S 12k 2.32 .
2 Mn 2a 19 S 12k 4.89 .
2 Mn 2a 20 S 12k 2.32 .
2 Mn 2a 21 S 12k 4.89 .
2 Mn 2a 22 S 12k 5.94 .
2 Mn 2a 23 S 12k 4.89 .
2 Mn 2a 24 S 12k 4.89 .
2 Mn 2a 25 S 12k 2.32 .
2 Mn 2a 26 S 12k 2.32 .
3 Nb 6h 4 Nb 6h 6.74 .
3 Nb 6h 5 Nb 6h 6.74 .
3 Nb 6h 6 Nb 6h 3.23 .
3 Nb 6h 7 Nb 6h 6.74 .
3 Nb 6h 8 Nb 6h 3.33 .
3 Nb 6h 9 Nb 2b 3.23 .
3 Nb 6h 10 Nb 2b 5.86 .
3 Nb 6h 11 S 4f 4.70 .
3 Nb 6h 12 S 4f 2.46 .
3 Nb 6h 13 S 4f 2.52 .
3 Nb 6h 14 S 4f 4.68 .
3 Nb 6h 15 S 12k 2.52 .
3 Nb 6h 16 S 12k 4.68 .
3 Nb 6h 17 S 12k 2.46 .
3 Nb 6h 18 S 12k 4.11 .
3 Nb 6h 19 S 12k 5.73 .
3 Nb 6h 20 S 12k 5.73 .
3 Nb 6h 21 S 12k 4.11 .
3 Nb 6h 22 S 12k 4.70 .
3 Nb 6h 23 S 12k 2.52 .
3 Nb 6h 24 S 12k 4.68 .
3 Nb 6h 25 S 12k 4.68 .
3 Nb 6h 26 S 12k 2.52 .
4 Nb 6h 5 Nb 6h 3.23 .
4 Nb 6h 6 Nb 6h 5.86 .
4 Nb 6h 7 Nb 6h 3.33 .
4 Nb 6h 8 Nb 6h 6.74 .
4 Nb 6h 9 Nb 2b 6.74 .
4 Nb 6h 10 Nb 2b 3.23 .
4 Nb 6h 11 S 4f 2.46 .
4 Nb 6h 12 S 4f 4.70 .
4 Nb 6h 13 S 4f 4.68 .
4 Nb 6h 14 S 4f 4.11 .
4 Nb 6h 15 S 12k 4.68 .
4 Nb 6h 16 S 12k 4.11 .
4 Nb 6h 17 S 12k 4.70 .
4 Nb 6h 18 S 12k 4.68 .
4 Nb 6h 19 S 12k 2.52 .
4 Nb 6h 20 S 12k 2.52 .
4 Nb 6h 21 S 12k 4.68 .
4 Nb 6h 22 S 12k 2.46 .
4 Nb 6h 23 S 12k 5.73 .
4 Nb 6h 24 S 12k 2.52 .
4 Nb 6h 25 S 12k 2.52 .
4 Nb 6h 26 S 12k 5.73 .
5 Nb 6h 6 Nb 6h 6.74 .
5 Nb 6h 7 Nb 6h 3.33 .
5 Nb 6h 8 Nb 6h 6.74 .
5 Nb 6h 9 Nb 2b 5.86 .
5 Nb 6h 10 Nb 2b 3.23 .
5 Nb 6h 11 S 4f 2.46 .
5 Nb 6h 12 S 4f 4.70 .
5 Nb 6h 13 S 4f 5.73 .
5 Nb 6h 14 S 4f 2.52 .
5 Nb 6h 15 S 12k 5.73 .
5 Nb 6h 16 S 12k 2.52 .
5 Nb 6h 17 S 12k 4.70 .
5 Nb 6h 18 S 12k 4.68 .
5 Nb 6h 19 S 12k 2.52 .
5 Nb 6h 20 S 12k 2.52 .
5 Nb 6h 21 S 12k 4.68 .
5 Nb 6h 22 S 12k 2.46 .
5 Nb 6h 23 S 12k 4.68 .
5 Nb 6h 24 S 12k 4.11 .
5 Nb 6h 25 S 12k 4.11 .
5 Nb 6h 26 S 12k 4.68 .
6 Nb 6h 7 Nb 6h 6.74 .
6 Nb 6h 8 Nb 6h 3.33 .
6 Nb 6h 9 Nb 2b 3.23 .
6 Nb 6h 10 Nb 2b 6.74 .
6 Nb 6h 11 S 4f 4.70 .
6 Nb 6h 12 S 4f 2.46 .
6 Nb 6h 13 S 4f 2.52 .
6 Nb 6h 14 S 4f 5.73 .
6 Nb 6h 15 S 12k 2.52 .
6 Nb 6h 16 S 12k 5.73 .
6 Nb 6h 17 S 12k 2.46 .
6 Nb 6h 18 S 12k 2.52 .
6 Nb 6h 19 S 12k 4.68 .
6 Nb 6h 20 S 12k 4.68 .
6 Nb 6h 21 S 12k 2.52 .
6 Nb 6h 22 S 12k 4.70 .
6 Nb 6h 23 S 12k 4.11 .
6 Nb 6h 24 S 12k 4.68 .
6 Nb 6h 25 S 12k 4.68 .
6 Nb 6h 26 S 12k 4.11 .
7 Nb 6h 8 Nb 6h 5.86 .
7 Nb 6h 9 Nb 2b 6.74 .
7 Nb 6h 10 Nb 2b 3.33 .
7 Nb 6h 11 S 4f 4.16 .
7 Nb 6h 12 S 4f 5.74 .
7 Nb 6h 13 S 4f 4.68 .
7 Nb 6h 14 S 4f 2.46 .
7 Nb 6h 15 S 12k 4.68 .
7 Nb 6h 16 S 12k 2.46 .
7 Nb 6h 17 S 12k 5.74 .
7 Nb 6h 18 S 12k 4.68 .
7 Nb 6h 19 S 12k 2.46 .
7 Nb 6h 20 S 12k 2.46 .
7 Nb 6h 21 S 12k 4.68 .
7 Nb 6h 22 S 12k 4.16 .
7 Nb 6h 23 S 12k 4.68 .
7 Nb 6h 24 S 12k 2.46 .
7 Nb 6h 25 S 12k 2.46 .
7 Nb 6h 26 S 12k 4.68 .
8 Nb 6h 9 Nb 2b 3.33 .
8 Nb 6h 10 Nb 2b 6.74 .
8 Nb 6h 11 S 4f 5.74 .
8 Nb 6h 12 S 4f 4.16 .
8 Nb 6h 13 S 4f 2.46 .
8 Nb 6h 14 S 4f 4.68 .
8 Nb 6h 15 S 12k 2.46 .
8 Nb 6h 16 S 12k 4.68 .
8 Nb 6h 17 S 12k 4.16 .
8 Nb 6h 18 S 12k 2.46 .
8 Nb 6h 19 S 12k 4.68 .
8 Nb 6h 20 S 12k 4.68 .
8 Nb 6h 21 S 12k 2.46 .
8 Nb 6h 22 S 12k 5.74 .
8 Nb 6h 23 S 12k 2.46 .
8 Nb 6h 24 S 12k 4.68 .
8 Nb 6h 25 S 12k 4.68 .
8 Nb 6h 26 S 12k 2.46 .
9 Nb 2b 10 Nb 2b 6.74 .
9 Nb 2b 11 S 4f 4.70 .
9 Nb 2b 12 S 4f 2.46 .
9 Nb 2b 13 S 4f 4.11 .
9 Nb 2b 14 S 4f 4.68 .
9 Nb 2b 15 S 12k 4.11 .
9 Nb 2b 16 S 12k 4.68 .
9 Nb 2b 17 S 12k 2.46 .
9 Nb 2b 18 S 12k 2.52 .
9 Nb 2b 19 S 12k 4.68 .
9 Nb 2b 20 S 12k 4.68 .
9 Nb 2b 21 S 12k 2.52 .
9 Nb 2b 22 S 12k 4.70 .
9 Nb 2b 23 S 12k 2.52 .
9 Nb 2b 24 S 12k 5.73 .
9 Nb 2b 25 S 12k 5.73 .
9 Nb 2b 26 S 12k 2.52 .
10 Nb 2b 11 S 4f 2.46 .
10 Nb 2b 12 S 4f 4.70 .
10 Nb 2b 13 S 4f 4.68 .
10 Nb 2b 14 S 4f 2.52 .
10 Nb 2b 15 S 12k 4.68 .
10 Nb 2b 16 S 12k 2.52 .
10 Nb 2b 17 S 12k 4.70 .
10 Nb 2b 18 S 12k 5.73 .
10 Nb 2b 19 S 12k 4.11 .
10 Nb 2b 20 S 12k 4.11 .
10 Nb 2b 21 S 12k 5.73 .
10 Nb 2b 22 S 12k 2.46 .
10 Nb 2b 23 S 12k 4.68 .
10 Nb 2b 24 S 12k 2.52 .
10 Nb 2b 25 S 12k 2.52 .
10 Nb 2b 26 S 12k 4.68 .
11 S 4f 12 S 4f 4.67 .
11 S 4f 13 S 4f 3.31 .
11 S 4f 14 S 4f 3.32 .
11 S 4f 15 S 12k 6.16 .
11 S 4f 16 S 12k 4.60 .
11 S 4f 17 S 12k 7.01 .
11 S 4f 18 S 12k 3.31 .
11 S 4f 19 S 12k 4.60 .
11 S 4f 20 S 12k 3.32 .
11 S 4f 21 S 12k 6.16 .
11 S 4f 22 S 12k 3.20 .
11 S 4f 23 S 12k 6.16 .
11 S 4f 24 S 12k 4.60 .
11 S 4f 25 S 12k 3.32 .
11 S 4f 26 S 12k 3.31 .
12 S 4f 13 S 4f 3.32 .
12 S 4f 14 S 4f 3.31 .
12 S 4f 15 S 12k 4.60 .
12 S 4f 16 S 12k 6.16 .
12 S 4f 17 S 12k 3.20 .
12 S 4f 18 S 12k 3.32 .
12 S 4f 19 S 12k 6.16 .
12 S 4f 20 S 12k 3.31 .
12 S 4f 21 S 12k 4.60 .
12 S 4f 22 S 12k 7.01 .
12 S 4f 23 S 12k 4.60 .
12 S 4f 24 S 12k 6.16 .
12 S 4f 25 S 12k 3.31 .
12 S 4f 26 S 12k 3.32 .
13 S 4f 14 S 4f 3.29 .
13 S 4f 15 S 12k 3.16 .
13 S 4f 16 S 12k 6.16 .
13 S 4f 17 S 12k 4.60 .
13 S 4f 18 S 12k 3.27 .
13 S 4f 19 S 12k 6.16 .
13 S 4f 20 S 12k 3.29 .
13 S 4f 21 S 12k 4.55 .
13 S 4f 22 S 12k 6.16 .
13 S 4f 23 S 12k 4.55 .
13 S 4f 24 S 12k 6.97 .
13 S 4f 25 S 12k 4.64 .
13 S 4f 26 S 12k 3.27 .
14 S 4f 15 S 12k 6.16 .
14 S 4f 16 S 12k 3.16 .
14 S 4f 17 S 12k 6.16 .
14 S 4f 18 S 12k 3.29 .
14 S 4f 19 S 12k 4.55 .
14 S 4f 20 S 12k 3.27 .
14 S 4f 21 S 12k 6.16 .
14 S 4f 22 S 12k 4.60 .
14 S 4f 23 S 12k 6.97 .
14 S 4f 24 S 12k 4.55 .
14 S 4f 25 S 12k 3.27 .
14 S 4f 26 S 12k 4.64 .
15 S 12k 16 S 12k 3.29 .
15 S 12k 17 S 12k 3.32 .
15 S 12k 18 S 12k 4.55 .
15 S 12k 19 S 12k 3.29 .
15 S 12k 20 S 12k 6.16 .
15 S 12k 21 S 12k 3.27 .
15 S 12k 22 S 12k 3.31 .
15 S 12k 23 S 12k 3.27 .
15 S 12k 24 S 12k 4.64 .
15 S 12k 25 S 12k 6.97 .
15 S 12k 26 S 12k 4.55 .
16 S 12k 17 S 12k 3.31 .
16 S 12k 18 S 12k 6.16 .
16 S 12k 19 S 12k 3.27 .
16 S 12k 20 S 12k 4.55 .
16 S 12k 21 S 12k 3.29 .
16 S 12k 22 S 12k 3.32 .
16 S 12k 23 S 12k 4.64 .
16 S 12k 24 S 12k 3.27 .
16 S 12k 25 S 12k 4.55 .
16 S 12k 26 S 12k 6.97 .
17 S 12k 18 S 12k 4.60 .
17 S 12k 19 S 12k 3.31 .
17 S 12k 20 S 12k 6.16 .
17 S 12k 21 S 12k 3.32 .
17 S 12k 22 S 12k 4.67 .
17 S 12k 23 S 12k 3.32 .
17 S 12k 24 S 12k 3.31 .
17 S 12k 25 S 12k 6.16 .
17 S 12k 26 S 12k 4.60 .
18 S 12k 19 S 12k 6.97 .
18 S 12k 20 S 12k 4.64 .
18 S 12k 21 S 12k 3.16 .
18 S 12k 22 S 12k 6.16 .
18 S 12k 23 S 12k 4.55 .
18 S 12k 24 S 12k 6.16 .
18 S 12k 25 S 12k 3.29 .
18 S 12k 26 S 12k 3.27 .
19 S 12k 20 S 12k 3.16 .
19 S 12k 21 S 12k 4.64 .
19 S 12k 22 S 12k 3.32 .
19 S 12k 23 S 12k 3.29 .
19 S 12k 24 S 12k 3.27 .
19 S 12k 25 S 12k 4.55 .
19 S 12k 26 S 12k 6.16 .
20 S 12k 21 S 12k 6.97 .
20 S 12k 22 S 12k 4.60 .
20 S 12k 23 S 12k 6.16 .
20 S 12k 24 S 12k 4.55 .
20 S 12k 25 S 12k 3.27 .
20 S 12k 26 S 12k 3.29 .
21 S 12k 22 S 12k 3.31 .
21 S 12k 23 S 12k 3.27 .
21 S 12k 24 S 12k 3.29 .
21 S 12k 25 S 12k 6.16 .
21 S 12k 26 S 12k 4.55 .
22 S 12k 23 S 12k 3.31 .
22 S 12k 24 S 12k 3.32 .
22 S 12k 25 S 12k 4.60 .
22 S 12k 26 S 12k 6.16 .
23 S 12k 24 S 12k 3.29 .
23 S 12k 25 S 12k 6.16 .
23 S 12k 26 S 12k 3.16 .
24 S 12k 25 S 12k 3.16 .
24 S 12k 26 S 12k 6.16 .
25 S 12k 26 S 12k 3.29 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-3669
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: