Material:

V4NiS8

ID:

MMD-3476

Explore database:

Compounds with the same formula: V4NiS8 (1 entry found)
Compounds with the same elements: V-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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

V4NiS8

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

6

Structure search

MP

Lattice parameters:

a (Å)

11.1973

b (Å)

6.6452

c (Å)

7.8981

α (deg.)

90.000

β (deg.)

133.977

γ (deg.)

90.000

Volume (Å3)

422.908

Density (g/cm3)

4.076

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-830.7 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: V4NiS8

1 entry found

Compounds with the same elements: V-Ni-S

3 entries found

Binary compounds in V-Ni system

7 entries found

Binary compounds in V-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

6.23 μB/cell

Averaged magnetic moment

0.24 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 V 4g 0.000000 0.283343 0.000000 0.73 . .
2 V 4g 0.500000 0.216657 0.000000 0.73 . .
3 V 4g 0.268935 0.000000 0.529453 0.70 . .
4 V 4g 0.231065 0.500000 0.470547 0.70 . .
5 V 4i 0.500000 0.783343 0.000000 0.73 . .
6 V 4i 0.000000 0.716657 0.000000 0.73 . .
7 V 4i 0.768935 0.500000 0.529453 0.70 . .
8 V 4i 0.731065 0.000000 0.470547 0.70 . .
9 Ni 2c 0.500000 0.500000 0.500000 -0.16 . .
10 Ni 2c 0.000000 0.000000 0.500000 -0.16 . .
11 S 4i 0.525371 0.500000 0.825692 -0.02 . .
12 S 4i 0.974629 0.000000 0.174308 -0.02 . .
13 S 4i 0.555746 0.000000 0.833677 -0.02 . .
14 S 4i 0.944254 0.500000 0.166323 -0.02 . .
15 S 4i 0.790674 0.750408 0.327777 -0.03 . .
16 S 4i 0.709326 0.250408 0.672223 -0.03 . .
17 S 4i 0.790674 0.249592 0.327777 -0.03 . .
18 S 4i 0.709326 0.749592 0.672223 -0.03 . .
19 S 8j 0.025371 0.000000 0.825692 -0.02 . .
20 S 8j 0.474629 0.500000 0.174308 -0.02 . .
21 S 8j 0.055746 0.500000 0.833677 -0.02 . .
22 S 8j 0.444254 0.000000 0.166323 -0.02 . .
23 S 8j 0.290674 0.250408 0.327777 -0.03 . .
24 S 8j 0.209326 0.750408 0.672223 -0.03 . .
25 S 8j 0.290674 0.749592 0.327777 -0.03 . .
26 S 8j 0.209326 0.249592 0.672223 -0.03 . .
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 V 4g 2 V 4g 5.62 .
1 V 4g 3 V 4g 3.55 .
1 V 4g 4 V 4g 3.04 .
1 V 4g 5 V 4i 6.51 .
1 V 4g 6 V 4i 2.88 .
1 V 4g 7 V 4i 3.04 .
1 V 4g 8 V 4i 3.55 .
1 V 4g 9 Ni 2c 4.28 .
1 V 4g 10 Ni 2c 4.37 .
1 V 4g 11 S 4i 4.70 .
1 V 4g 12 S 4i 2.46 .
1 V 4g 13 S 4i 4.58 .
1 V 4g 14 S 4i 2.31 .
1 V 4g 15 S 4i 5.10 .
1 V 4g 16 S 4i 2.38 .
1 V 4g 17 S 4i 4.06 .
1 V 4g 18 S 4i 3.90 .
1 V 4g 19 S 8j 2.46 .
1 V 4g 20 S 8j 4.70 .
1 V 4g 21 S 8j 2.31 .
1 V 4g 22 S 8j 4.58 .
1 V 4g 23 S 8j 2.38 .
1 V 4g 24 S 8j 5.10 .
1 V 4g 25 S 8j 3.90 .
1 V 4g 26 S 8j 4.06 .
2 V 4g 3 V 4g 3.04 .
2 V 4g 4 V 4g 3.55 .
2 V 4g 5 V 4i 2.88 .
2 V 4g 6 V 4i 6.51 .
2 V 4g 7 V 4i 3.55 .
2 V 4g 8 V 4i 3.04 .
2 V 4g 9 Ni 2c 4.37 .
2 V 4g 10 Ni 2c 4.28 .
2 V 4g 11 S 4i 2.46 .
2 V 4g 12 S 4i 4.70 .
2 V 4g 13 S 4i 2.31 .
2 V 4g 14 S 4i 4.58 .
2 V 4g 15 S 4i 3.90 .
2 V 4g 16 S 4i 4.06 .
2 V 4g 17 S 4i 2.38 .
2 V 4g 18 S 4i 5.10 .
2 V 4g 19 S 8j 4.70 .
2 V 4g 20 S 8j 2.46 .
2 V 4g 21 S 8j 4.58 .
2 V 4g 22 S 8j 2.31 .
2 V 4g 23 S 8j 4.06 .
2 V 4g 24 S 8j 3.90 .
2 V 4g 25 S 8j 5.10 .
2 V 4g 26 S 8j 2.38 .
3 V 4g 4 V 4g 3.34 .
3 V 4g 5 V 4i 3.04 .
3 V 4g 6 V 4i 3.55 .
3 V 4g 7 V 4i 6.51 .
3 V 4g 8 V 4i 5.35 .
3 V 4g 9 Ni 2c 4.32 .
3 V 4g 10 Ni 2c 2.85 .
3 V 4g 11 S 4i 3.93 .
3 V 4g 12 S 4i 2.43 .
3 V 4g 13 S 4i 2.32 .
3 V 4g 14 S 4i 4.24 .
3 V 4g 15 S 4i 4.70 .
3 V 4g 16 S 4i 4.54 .
3 V 4g 17 S 4i 4.70 .
3 V 4g 18 S 4i 4.54 .
3 V 4g 19 S 8j 4.16 .
3 V 4g 20 S 8j 5.10 .
3 V 4g 21 S 8j 5.36 .
3 V 4g 22 S 8j 3.93 .
3 V 4g 23 S 8j 2.43 .
3 V 4g 24 S 8j 2.35 .
3 V 4g 25 S 8j 2.43 .
3 V 4g 26 S 8j 2.35 .
4 V 4g 5 V 4i 3.55 .
4 V 4g 6 V 4i 3.04 .
4 V 4g 7 V 4i 5.35 .
4 V 4g 8 V 4i 6.51 .
4 V 4g 9 Ni 2c 2.85 .
4 V 4g 10 Ni 2c 4.32 .
4 V 4g 11 S 4i 2.43 .
4 V 4g 12 S 4i 3.93 .
4 V 4g 13 S 4i 4.24 .
4 V 4g 14 S 4i 2.32 .
4 V 4g 15 S 4i 4.54 .
4 V 4g 16 S 4i 4.70 .
4 V 4g 17 S 4i 4.54 .
4 V 4g 18 S 4i 4.70 .
4 V 4g 19 S 8j 5.10 .
4 V 4g 20 S 8j 4.16 .
4 V 4g 21 S 8j 3.93 .
4 V 4g 22 S 8j 5.36 .
4 V 4g 23 S 8j 2.35 .
4 V 4g 24 S 8j 2.43 .
4 V 4g 25 S 8j 2.35 .
4 V 4g 26 S 8j 2.43 .
5 V 4i 6 V 4i 5.62 .
5 V 4i 7 V 4i 3.55 .
5 V 4i 8 V 4i 3.04 .
5 V 4i 9 Ni 2c 4.37 .
5 V 4i 10 Ni 2c 4.28 .
5 V 4i 11 S 4i 2.46 .
5 V 4i 12 S 4i 4.70 .
5 V 4i 13 S 4i 2.31 .
5 V 4i 14 S 4i 4.58 .
5 V 4i 15 S 4i 2.38 .
5 V 4i 16 S 4i 5.10 .
5 V 4i 17 S 4i 3.90 .
5 V 4i 18 S 4i 4.06 .
5 V 4i 19 S 8j 4.70 .
5 V 4i 20 S 8j 2.46 .
5 V 4i 21 S 8j 4.58 .
5 V 4i 22 S 8j 2.31 .
5 V 4i 23 S 8j 5.10 .
5 V 4i 24 S 8j 2.38 .
5 V 4i 25 S 8j 4.06 .
5 V 4i 26 S 8j 3.90 .
6 V 4i 7 V 4i 3.04 .
6 V 4i 8 V 4i 3.55 .
6 V 4i 9 Ni 2c 4.28 .
6 V 4i 10 Ni 2c 4.37 .
6 V 4i 11 S 4i 4.70 .
6 V 4i 12 S 4i 2.46 .
6 V 4i 13 S 4i 4.58 .
6 V 4i 14 S 4i 2.31 .
6 V 4i 15 S 4i 4.06 .
6 V 4i 16 S 4i 3.90 .
6 V 4i 17 S 4i 5.10 .
6 V 4i 18 S 4i 2.38 .
6 V 4i 19 S 8j 2.46 .
6 V 4i 20 S 8j 4.70 .
6 V 4i 21 S 8j 2.31 .
6 V 4i 22 S 8j 4.58 .
6 V 4i 23 S 8j 3.90 .
6 V 4i 24 S 8j 4.06 .
6 V 4i 25 S 8j 2.38 .
6 V 4i 26 S 8j 5.10 .
7 V 4i 8 V 4i 3.34 .
7 V 4i 9 Ni 2c 2.85 .
7 V 4i 10 Ni 2c 4.32 .
7 V 4i 11 S 4i 4.16 .
7 V 4i 12 S 4i 5.10 .
7 V 4i 13 S 4i 5.36 .
7 V 4i 14 S 4i 3.93 .
7 V 4i 15 S 4i 2.43 .
7 V 4i 16 S 4i 2.35 .
7 V 4i 17 S 4i 2.43 .
7 V 4i 18 S 4i 2.35 .
7 V 4i 19 S 8j 3.93 .
7 V 4i 20 S 8j 2.43 .
7 V 4i 21 S 8j 2.32 .
7 V 4i 22 S 8j 4.24 .
7 V 4i 23 S 8j 4.70 .
7 V 4i 24 S 8j 4.54 .
7 V 4i 25 S 8j 4.70 .
7 V 4i 26 S 8j 4.54 .
8 V 4i 9 Ni 2c 4.32 .
8 V 4i 10 Ni 2c 2.85 .
8 V 4i 11 S 4i 5.10 .
8 V 4i 12 S 4i 4.16 .
8 V 4i 13 S 4i 3.93 .
8 V 4i 14 S 4i 5.36 .
8 V 4i 15 S 4i 2.35 .
8 V 4i 16 S 4i 2.43 .
8 V 4i 17 S 4i 2.35 .
8 V 4i 18 S 4i 2.43 .
8 V 4i 19 S 8j 2.43 .
8 V 4i 20 S 8j 3.93 .
8 V 4i 21 S 8j 4.24 .
8 V 4i 22 S 8j 2.32 .
8 V 4i 23 S 8j 4.54 .
8 V 4i 24 S 8j 4.70 .
8 V 4i 25 S 8j 4.54 .
8 V 4i 26 S 8j 4.70 .
9 Ni 2c 10 Ni 2c 6.51 .
9 Ni 2c 11 S 4i 2.38 .
9 Ni 2c 12 S 4i 5.32 .
9 Ni 2c 13 S 4i 4.01 .
9 Ni 2c 14 S 4i 4.01 .
9 Ni 2c 15 S 4i 4.62 .
9 Ni 2c 16 S 4i 2.38 .
9 Ni 2c 17 S 4i 4.62 .
9 Ni 2c 18 S 4i 2.38 .
9 Ni 2c 19 S 8j 5.32 .
9 Ni 2c 20 S 8j 2.38 .
9 Ni 2c 21 S 8j 4.01 .
9 Ni 2c 22 S 8j 4.01 .
9 Ni 2c 23 S 8j 2.38 .
9 Ni 2c 24 S 8j 4.62 .
9 Ni 2c 25 S 8j 2.38 .
9 Ni 2c 26 S 8j 4.62 .
10 Ni 2c 11 S 4i 5.32 .
10 Ni 2c 12 S 4i 2.38 .
10 Ni 2c 13 S 4i 4.01 .
10 Ni 2c 14 S 4i 4.01 .
10 Ni 2c 15 S 4i 2.38 .
10 Ni 2c 16 S 4i 4.62 .
10 Ni 2c 17 S 4i 2.38 .
10 Ni 2c 18 S 4i 4.62 .
10 Ni 2c 19 S 8j 2.38 .
10 Ni 2c 20 S 8j 5.32 .
10 Ni 2c 21 S 8j 4.01 .
10 Ni 2c 22 S 8j 4.01 .
10 Ni 2c 23 S 8j 4.62 .
10 Ni 2c 24 S 8j 2.38 .
10 Ni 2c 25 S 8j 4.62 .
10 Ni 2c 26 S 8j 2.38 .
11 S 4i 12 S 4i 4.97 .
11 S 4i 13 S 4i 3.34 .
11 S 4i 14 S 4i 3.42 .
11 S 4i 15 S 4i 3.31 .
11 S 4i 16 S 4i 3.45 .
11 S 4i 17 S 4i 3.31 .
11 S 4i 18 S 4i 3.45 .
11 S 4i 19 S 8j 6.51 .
11 S 4i 20 S 8j 3.17 .
11 S 4i 21 S 8j 5.30 .
11 S 4i 22 S 8j 4.74 .
11 S 4i 23 S 8j 3.28 .
11 S 4i 24 S 8j 3.29 .
11 S 4i 25 S 8j 3.28 .
11 S 4i 26 S 8j 3.29 .
12 S 4i 13 S 4i 3.42 .
12 S 4i 14 S 4i 3.34 .
12 S 4i 15 S 4i 3.45 .
12 S 4i 16 S 4i 3.31 .
12 S 4i 17 S 4i 3.45 .
12 S 4i 18 S 4i 3.31 .
12 S 4i 19 S 8j 3.17 .
12 S 4i 20 S 8j 6.51 .
12 S 4i 21 S 8j 4.74 .
12 S 4i 22 S 8j 5.30 .
12 S 4i 23 S 8j 3.29 .
12 S 4i 24 S 8j 3.28 .
12 S 4i 25 S 8j 3.29 .
12 S 4i 26 S 8j 3.28 .
13 S 4i 14 S 4i 4.58 .
13 S 4i 15 S 4i 3.26 .
13 S 4i 16 S 4i 3.22 .
13 S 4i 17 S 4i 3.26 .
13 S 4i 18 S 4i 3.22 .
13 S 4i 19 S 8j 5.30 .
13 S 4i 20 S 8j 4.74 .
13 S 4i 21 S 8j 6.51 .
13 S 4i 22 S 8j 3.61 .
13 S 4i 23 S 8j 3.33 .
13 S 4i 24 S 8j 3.54 .
13 S 4i 25 S 8j 3.33 .
13 S 4i 26 S 8j 3.54 .
14 S 4i 15 S 4i 3.22 .
14 S 4i 16 S 4i 3.26 .
14 S 4i 17 S 4i 3.22 .
14 S 4i 18 S 4i 3.26 .
14 S 4i 19 S 8j 4.74 .
14 S 4i 20 S 8j 5.30 .
14 S 4i 21 S 8j 3.61 .
14 S 4i 22 S 8j 6.51 .
14 S 4i 23 S 8j 3.54 .
14 S 4i 24 S 8j 3.33 .
14 S 4i 25 S 8j 3.54 .
14 S 4i 26 S 8j 3.33 .
15 S 4i 16 S 4i 4.77 .
15 S 4i 17 S 4i 3.32 .
15 S 4i 18 S 4i 3.42 .
15 S 4i 19 S 8j 3.28 .
15 S 4i 20 S 8j 3.29 .
15 S 4i 21 S 8j 3.33 .
15 S 4i 22 S 8j 3.54 .
15 S 4i 23 S 8j 6.51 .
15 S 4i 24 S 8j 3.42 .
15 S 4i 25 S 8j 5.60 .
15 S 4i 26 S 8j 4.76 .
16 S 4i 17 S 4i 3.42 .
16 S 4i 18 S 4i 3.32 .
16 S 4i 19 S 8j 3.29 .
16 S 4i 20 S 8j 3.28 .
16 S 4i 21 S 8j 3.54 .
16 S 4i 22 S 8j 3.33 .
16 S 4i 23 S 8j 3.42 .
16 S 4i 24 S 8j 6.51 .
16 S 4i 25 S 8j 4.76 .
16 S 4i 26 S 8j 5.60 .
17 S 4i 18 S 4i 4.77 .
17 S 4i 19 S 8j 3.28 .
17 S 4i 20 S 8j 3.29 .
17 S 4i 21 S 8j 3.33 .
17 S 4i 22 S 8j 3.54 .
17 S 4i 23 S 8j 5.60 .
17 S 4i 24 S 8j 4.76 .
17 S 4i 25 S 8j 6.51 .
17 S 4i 26 S 8j 3.42 .
18 S 4i 19 S 8j 3.29 .
18 S 4i 20 S 8j 3.28 .
18 S 4i 21 S 8j 3.54 .
18 S 4i 22 S 8j 3.33 .
18 S 4i 23 S 8j 4.76 .
18 S 4i 24 S 8j 5.60 .
18 S 4i 25 S 8j 3.42 .
18 S 4i 26 S 8j 6.51 .
19 S 8j 20 S 8j 4.97 .
19 S 8j 21 S 8j 3.34 .
19 S 8j 22 S 8j 3.42 .
19 S 8j 23 S 8j 3.31 .
19 S 8j 24 S 8j 3.45 .
19 S 8j 25 S 8j 3.31 .
19 S 8j 26 S 8j 3.45 .
20 S 8j 21 S 8j 3.42 .
20 S 8j 22 S 8j 3.34 .
20 S 8j 23 S 8j 3.45 .
20 S 8j 24 S 8j 3.31 .
20 S 8j 25 S 8j 3.45 .
20 S 8j 26 S 8j 3.31 .
21 S 8j 22 S 8j 4.58 .
21 S 8j 23 S 8j 3.26 .
21 S 8j 24 S 8j 3.22 .
21 S 8j 25 S 8j 3.26 .
21 S 8j 26 S 8j 3.22 .
22 S 8j 23 S 8j 3.22 .
22 S 8j 24 S 8j 3.26 .
22 S 8j 25 S 8j 3.22 .
22 S 8j 26 S 8j 3.26 .
23 S 8j 24 S 8j 4.77 .
23 S 8j 25 S 8j 3.32 .
23 S 8j 26 S 8j 3.42 .
24 S 8j 25 S 8j 3.42 .
24 S 8j 26 S 8j 3.32 .
25 S 8j 26 S 8j 4.77 .
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-696867
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