NovoMag Database

Material:

Nb₃NiS₆

ID:

MMD-3145

Explore database:

Compounds with the same formula: Nb₃NiS₆ (1 entry found)

Compounds with the same elements: Nb-Ni-S (3 entries found)

Space group:

Crystal system	hexagonal
Space group number	182
Hermann-Mauguin	P6_322
Hall	P 6c 2c
Point group	622

Structure data:

Normalized formula	Nb₃NiS₆
The number of formula units per unit cell	2
The total number of atoms per unit cell	20
The number of inequivalent sites per unit cell	4
Structure search	MP

Lattice parameters:

a (Å)	5.7911
b (Å)	5.7911
c (Å)	11.8547
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	120.000
Volume (Å³)	344.305
Density (g/cm³)	5.110

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-1021.1 meV/atom
Formation energy above hull	0 meV, (stable)

Phase diagram:

The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Nb₃NiS₆	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	2.88 μ_B/cell
Averaged magnetic moment	0.14 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.10 T (= 79.6 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	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 (μ_B)	E^soc₁₀₀ (meV)	E^soc₀₀₁ (meV)
1	Nb	2a	0.000000	0.000000	0.000000	0.05	.	.
2	Nb	2a	0.000000	0.000000	0.500000	0.05	.	.
3	Nb	4f	0.333333	0.666667	0.503113	0.07	.	.
4	Nb	4f	0.666667	0.333333	0.003113	0.07	.	.
5	Nb	4f	0.666667	0.333333	0.496887	0.07	.	.
6	Nb	4f	0.333333	0.666667	0.996887	0.07	.	.
7	Ni	2c	0.333333	0.666667	0.250000	0.81	.	.
8	Ni	2c	0.666667	0.333333	0.750000	0.81	.	.
9	S	12i	0.331827	0.999138	0.132452	0.04	.	.
10	S	12i	0.000862	0.332688	0.132452	0.04	.	.
11	S	12i	0.668173	0.000862	0.632452	0.04	.	.
12	S	12i	0.999138	0.331827	0.867548	0.04	.	.
13	S	12i	0.667312	0.668173	0.132452	0.04	.	.
14	S	12i	0.999138	0.667312	0.632452	0.04	.	.
15	S	12i	0.332688	0.000862	0.867548	0.04	.	.
16	S	12i	0.000862	0.668173	0.367548	0.04	.	.
17	S	12i	0.332688	0.331827	0.632452	0.04	.	.
18	S	12i	0.667312	0.999138	0.367548	0.04	.	.
19	S	12i	0.668173	0.667312	0.867548	0.04	.	.
20	S	12i	0.331827	0.332688	0.367548	0.04	.	.

w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
E^soc_{100 (001)}: Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual E^soc values are temporarily not available while we perform maintenance.)

Terms and conditions

Site-resolved magnetic moments:

Pair-wise magnetic data:

site i			site j			distance (Å)	J_ij (meV)
1	Nb	2a	2	Nb	2a	5.93	.
1	Nb	2a	3	Nb	4f	6.77	.
1	Nb	2a	4	Nb	4f	3.34	.
1	Nb	2a	5	Nb	4f	6.77	.
1	Nb	2a	6	Nb	4f	3.34	.
1	Nb	2a	7	Ni	2c	4.47	.
1	Nb	2a	8	Ni	2c	4.47	.
1	Nb	2a	9	S	12i	2.48	.
1	Nb	2a	10	S	12i	2.48	.
1	Nb	2a	11	S	12i	4.76	.
1	Nb	2a	12	S	12i	2.48	.
1	Nb	2a	13	S	12i	2.48	.
1	Nb	2a	14	S	12i	4.76	.
1	Nb	2a	15	S	12i	2.48	.
1	Nb	2a	16	S	12i	4.76	.
1	Nb	2a	17	S	12i	4.76	.
1	Nb	2a	18	S	12i	4.76	.
1	Nb	2a	19	S	12i	2.48	.
1	Nb	2a	20	S	12i	4.76	.
2	Nb	2a	3	Nb	4f	3.34	.
2	Nb	2a	4	Nb	4f	6.77	.
2	Nb	2a	5	Nb	4f	3.34	.
2	Nb	2a	6	Nb	4f	6.77	.
2	Nb	2a	7	Ni	2c	4.47	.
2	Nb	2a	8	Ni	2c	4.47	.
2	Nb	2a	9	S	12i	4.76	.
2	Nb	2a	10	S	12i	4.76	.
2	Nb	2a	11	S	12i	2.48	.
2	Nb	2a	12	S	12i	4.76	.
2	Nb	2a	13	S	12i	4.76	.
2	Nb	2a	14	S	12i	2.48	.
2	Nb	2a	15	S	12i	4.76	.
2	Nb	2a	16	S	12i	2.48	.
2	Nb	2a	17	S	12i	2.48	.
2	Nb	2a	18	S	12i	2.48	.
2	Nb	2a	19	S	12i	4.76	.
2	Nb	2a	20	S	12i	2.48	.
3	Nb	4f	4	Nb	4f	6.81	.
3	Nb	4f	5	Nb	4f	3.34	.
3	Nb	4f	6	Nb	4f	5.85	.
3	Nb	4f	7	Ni	2c	3.00	.
3	Nb	4f	8	Ni	2c	4.44	.
3	Nb	4f	9	S	12i	4.80	.
3	Nb	4f	10	S	12i	4.80	.
3	Nb	4f	11	S	12i	2.47	.
3	Nb	4f	12	S	12i	4.73	.
3	Nb	4f	13	S	12i	4.80	.
3	Nb	4f	14	S	12i	2.47	.
3	Nb	4f	15	S	12i	4.73	.
3	Nb	4f	16	S	12i	2.51	.
3	Nb	4f	17	S	12i	2.47	.
3	Nb	4f	18	S	12i	2.51	.
3	Nb	4f	19	S	12i	4.73	.
3	Nb	4f	20	S	12i	2.51	.
4	Nb	4f	5	Nb	4f	5.85	.
4	Nb	4f	6	Nb	4f	3.34	.
4	Nb	4f	7	Ni	2c	4.44	.
4	Nb	4f	8	Ni	2c	3.00	.
4	Nb	4f	9	S	12i	2.47	.
4	Nb	4f	10	S	12i	2.47	.
4	Nb	4f	11	S	12i	4.80	.
4	Nb	4f	12	S	12i	2.51	.
4	Nb	4f	13	S	12i	2.47	.
4	Nb	4f	14	S	12i	4.80	.
4	Nb	4f	15	S	12i	2.51	.
4	Nb	4f	16	S	12i	4.73	.
4	Nb	4f	17	S	12i	4.80	.
4	Nb	4f	18	S	12i	4.73	.
4	Nb	4f	19	S	12i	2.51	.
4	Nb	4f	20	S	12i	4.73	.
5	Nb	4f	6	Nb	4f	6.81	.
5	Nb	4f	7	Ni	2c	4.44	.
5	Nb	4f	8	Ni	2c	3.00	.
5	Nb	4f	9	S	12i	4.73	.
5	Nb	4f	10	S	12i	4.73	.
5	Nb	4f	11	S	12i	2.51	.
5	Nb	4f	12	S	12i	4.80	.
5	Nb	4f	13	S	12i	4.73	.
5	Nb	4f	14	S	12i	2.51	.
5	Nb	4f	15	S	12i	4.80	.
5	Nb	4f	16	S	12i	2.47	.
5	Nb	4f	17	S	12i	2.51	.
5	Nb	4f	18	S	12i	2.47	.
5	Nb	4f	19	S	12i	4.80	.
5	Nb	4f	20	S	12i	2.47	.
6	Nb	4f	7	Ni	2c	3.00	.
6	Nb	4f	8	Ni	2c	4.44	.
6	Nb	4f	9	S	12i	2.51	.
6	Nb	4f	10	S	12i	2.51	.
6	Nb	4f	11	S	12i	4.73	.
6	Nb	4f	12	S	12i	2.47	.
6	Nb	4f	13	S	12i	2.51	.
6	Nb	4f	14	S	12i	4.73	.
6	Nb	4f	15	S	12i	2.47	.
6	Nb	4f	16	S	12i	4.80	.
6	Nb	4f	17	S	12i	4.73	.
6	Nb	4f	18	S	12i	4.80	.
6	Nb	4f	19	S	12i	2.47	.
6	Nb	4f	20	S	12i	4.80	.
7	Ni	2c	8	Ni	2c	6.81	.
7	Ni	2c	9	S	12i	2.38	.
7	Ni	2c	10	S	12i	2.38	.
7	Ni	2c	11	S	12i	4.93	.
7	Ni	2c	12	S	12i	4.93	.
7	Ni	2c	13	S	12i	2.38	.
7	Ni	2c	14	S	12i	4.93	.
7	Ni	2c	15	S	12i	4.93	.
7	Ni	2c	16	S	12i	2.38	.
7	Ni	2c	17	S	12i	4.93	.
7	Ni	2c	18	S	12i	2.38	.
7	Ni	2c	19	S	12i	4.93	.
7	Ni	2c	20	S	12i	2.38	.
8	Ni	2c	9	S	12i	4.93	.
8	Ni	2c	10	S	12i	4.93	.
8	Ni	2c	11	S	12i	2.38	.
8	Ni	2c	12	S	12i	2.38	.
8	Ni	2c	13	S	12i	4.93	.
8	Ni	2c	14	S	12i	2.38	.
8	Ni	2c	15	S	12i	2.38	.
8	Ni	2c	16	S	12i	4.93	.
8	Ni	2c	17	S	12i	2.38	.
8	Ni	2c	18	S	12i	4.93	.
8	Ni	2c	19	S	12i	2.38	.
8	Ni	2c	20	S	12i	4.93	.
9	S	12i	10	S	12i	3.33	.
9	S	12i	11	S	12i	6.24	.
9	S	12i	12	S	12i	4.58	.
9	S	12i	13	S	12i	3.33	.
9	S	12i	14	S	12i	6.23	.
9	S	12i	15	S	12i	3.14	.
9	S	12i	16	S	12i	3.38	.
9	S	12i	17	S	12i	6.23	.
9	S	12i	18	S	12i	3.40	.
9	S	12i	19	S	12i	4.58	.
9	S	12i	20	S	12i	3.39	.
10	S	12i	11	S	12i	6.23	.
10	S	12i	12	S	12i	3.14	.
10	S	12i	13	S	12i	3.33	.
10	S	12i	14	S	12i	6.24	.
10	S	12i	15	S	12i	4.58	.
10	S	12i	16	S	12i	3.40	.
10	S	12i	17	S	12i	6.23	.
10	S	12i	18	S	12i	3.39	.
10	S	12i	19	S	12i	4.58	.
10	S	12i	20	S	12i	3.38	.
11	S	12i	12	S	12i	3.38	.
11	S	12i	13	S	12i	6.23	.
11	S	12i	14	S	12i	3.33	.
11	S	12i	15	S	12i	3.40	.
11	S	12i	16	S	12i	4.58	.
11	S	12i	17	S	12i	3.33	.
11	S	12i	18	S	12i	3.14	.
11	S	12i	19	S	12i	3.39	.
11	S	12i	20	S	12i	4.58	.
12	S	12i	13	S	12i	4.58	.
12	S	12i	14	S	12i	3.40	.
12	S	12i	15	S	12i	3.33	.
12	S	12i	16	S	12i	6.24	.
12	S	12i	17	S	12i	3.39	.
12	S	12i	18	S	12i	6.23	.
12	S	12i	19	S	12i	3.33	.
12	S	12i	20	S	12i	6.23	.
13	S	12i	14	S	12i	6.23	.
13	S	12i	15	S	12i	4.58	.
13	S	12i	16	S	12i	3.39	.
13	S	12i	17	S	12i	6.24	.
13	S	12i	18	S	12i	3.38	.
13	S	12i	19	S	12i	3.14	.
13	S	12i	20	S	12i	3.40	.
14	S	12i	15	S	12i	3.39	.
14	S	12i	16	S	12i	3.14	.
14	S	12i	17	S	12i	3.33	.
14	S	12i	18	S	12i	4.58	.
14	S	12i	19	S	12i	3.38	.
14	S	12i	20	S	12i	4.58	.
15	S	12i	16	S	12i	6.23	.
15	S	12i	17	S	12i	3.38	.
15	S	12i	18	S	12i	6.24	.
15	S	12i	19	S	12i	3.33	.
15	S	12i	20	S	12i	6.23	.
16	S	12i	17	S	12i	4.58	.
16	S	12i	18	S	12i	3.33	.
16	S	12i	19	S	12i	6.23	.
16	S	12i	20	S	12i	3.33	.
17	S	12i	18	S	12i	4.58	.
17	S	12i	19	S	12i	3.40	.
17	S	12i	20	S	12i	3.14	.
18	S	12i	19	S	12i	6.23	.
18	S	12i	20	S	12i	3.33	.
19	S	12i	20	S	12i	6.24	.

J_ij: magnetic exchange parameter between site i and j (Individual J_ij values are temporarily not available while we perform maintenance.)

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)

Material:

Nb3NiS6

ID:

MMD-3145

Explore database:

Compounds with the same formula: Nb3NiS6 (1 entry found)

Compounds with the same elements: Nb-Ni-S (3 entries found)

Space group:

Crystal system

hexagonal

Space group number

182

Hermann-Mauguin

P6_322

Hall

P 6c 2c

Point group

622

Structure data:

Normalized formula

Nb3NiS6

The number of formula units per unit cell

2

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.7911

b (Å)

5.7911

c (Å)

11.8547

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

344.305

Density (g/cm3)

5.110

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-1021.1 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Related structures:

Compounds with the same formula: Nb3NiS6

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:

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.88 μB/cell

Averaged magnetic moment

0.14 μB/atom

Magnetic polarization, Js = μ0Ms

0.10 T (= 79.6 emu/cm3)

Curie temperature, TC

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

Site-resolved magnetic moments:

Pair-wise magnetic data:

Pair-resolved magnetic exchange parameters:

Nb₃NiS₆

Compounds with the same formula: Nb₃NiS₆ (1 entry found)

Nb₃NiS₆

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Nb₃NiS₆

2.88 μ_B/cell

0.14 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.10 T (= 79.6 emu/cm³)

Curie temperature, T_C