NovoMag Database

Material:

Nb₃FeS₆

ID:

MMD-2358

Explore database:

Compounds with the same formula: Nb₃FeS₆ (1 entry found)

Compounds with the same elements: Nb-Fe-S (5 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	Nb₃FeS₆
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)	5.8238
b (Å)	5.8238
c (Å)	12.1498
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	120.000
Volume (Å³)	356.868
Density (g/cm³)	4.904

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-1029.6 meV/atom
Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Nb₃FeS₆	1 entry 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	Ferromagnetic
Total magnetic moment	7.06 μ_B/cell
Averaged magnetic moment	0.35 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.23 T (= 183.0 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	4f	0.666667	0.333333	0.498315	0.02	.	.
2	Nb	4f	0.333333	0.666667	0.998315	0.02	.	.
3	Nb	4f	0.000000	0.000000	0.500000	0.04	.	.
4	Nb	4f	0.000000	0.000000	0.000000	0.04	.	.
5	Nb	2a	0.666667	0.333333	0.001685	0.02	.	.
6	Nb	2a	0.333333	0.666667	0.501685	0.02	.	.
7	Fe	2c	0.333333	0.666667	0.250000	2.94	.	.
8	Fe	2c	0.666667	0.333333	0.750000	2.94	.	.
9	S	12i	0.332407	0.332804	0.129516	0.05	.	.
10	S	12i	0.667196	0.999603	0.129516	0.05	.	.
11	S	12i	0.000397	0.667593	0.129516	0.05	.	.
12	S	12i	0.999603	0.332407	0.629516	0.05	.	.
13	S	12i	0.667593	0.000397	0.870484	0.05	.	.
14	S	12i	0.667593	0.667196	0.629516	0.05	.	.
15	S	12i	0.332804	0.000397	0.629516	0.05	.	.
16	S	12i	0.667196	0.667593	0.370484	0.05	.	.
17	S	12i	0.332407	0.999603	0.370484	0.05	.	.
18	S	12i	0.332804	0.332407	0.870484	0.05	.	.
19	S	12i	0.999603	0.667196	0.870484	0.05	.	.
20	S	12i	0.000397	0.332804	0.370484	0.05	.	.

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	4f	2	Nb	4f	6.94	.
1	Nb	4f	3	Nb	4f	3.36	.
1	Nb	4f	4	Nb	4f	6.93	.
1	Nb	4f	5	Nb	2a	6.03	.
1	Nb	4f	6	Nb	2a	3.36	.
1	Nb	4f	7	Fe	2c	4.52	.
1	Nb	4f	8	Fe	2c	3.06	.
1	Nb	4f	9	S	12i	4.88	.
1	Nb	4f	10	S	12i	4.88	.
1	Nb	4f	11	S	12i	4.88	.
1	Nb	4f	12	S	12i	2.51	.
1	Nb	4f	13	S	12i	4.92	.
1	Nb	4f	14	S	12i	2.51	.
1	Nb	4f	15	S	12i	2.51	.
1	Nb	4f	16	S	12i	2.49	.
1	Nb	4f	17	S	12i	2.49	.
1	Nb	4f	18	S	12i	4.92	.
1	Nb	4f	19	S	12i	4.92	.
1	Nb	4f	20	S	12i	2.49	.
2	Nb	4f	3	Nb	4f	6.93	.
2	Nb	4f	4	Nb	4f	3.36	.
2	Nb	4f	5	Nb	2a	3.36	.
2	Nb	4f	6	Nb	2a	6.03	.
2	Nb	4f	7	Fe	2c	3.06	.
2	Nb	4f	8	Fe	2c	4.52	.
2	Nb	4f	9	S	12i	2.51	.
2	Nb	4f	10	S	12i	2.51	.
2	Nb	4f	11	S	12i	2.51	.
2	Nb	4f	12	S	12i	4.88	.
2	Nb	4f	13	S	12i	2.49	.
2	Nb	4f	14	S	12i	4.88	.
2	Nb	4f	15	S	12i	4.88	.
2	Nb	4f	16	S	12i	4.92	.
2	Nb	4f	17	S	12i	4.92	.
2	Nb	4f	18	S	12i	2.49	.
2	Nb	4f	19	S	12i	2.49	.
2	Nb	4f	20	S	12i	4.92	.
3	Nb	4f	4	Nb	4f	6.07	.
3	Nb	4f	5	Nb	2a	6.93	.
3	Nb	4f	6	Nb	2a	3.36	.
3	Nb	4f	7	Fe	2c	4.53	.
3	Nb	4f	8	Fe	2c	4.53	.
3	Nb	4f	9	S	12i	4.90	.
3	Nb	4f	10	S	12i	4.90	.
3	Nb	4f	11	S	12i	4.90	.
3	Nb	4f	12	S	12i	2.50	.
3	Nb	4f	13	S	12i	4.90	.
3	Nb	4f	14	S	12i	2.50	.
3	Nb	4f	15	S	12i	2.50	.
3	Nb	4f	16	S	12i	2.50	.
3	Nb	4f	17	S	12i	2.50	.
3	Nb	4f	18	S	12i	4.90	.
3	Nb	4f	19	S	12i	4.90	.
3	Nb	4f	20	S	12i	2.50	.
4	Nb	4f	5	Nb	2a	3.36	.
4	Nb	4f	6	Nb	2a	6.93	.
4	Nb	4f	7	Fe	2c	4.53	.
4	Nb	4f	8	Fe	2c	4.53	.
4	Nb	4f	9	S	12i	2.50	.
4	Nb	4f	10	S	12i	2.50	.
4	Nb	4f	11	S	12i	2.50	.
4	Nb	4f	12	S	12i	4.90	.
4	Nb	4f	13	S	12i	2.50	.
4	Nb	4f	14	S	12i	4.90	.
4	Nb	4f	15	S	12i	4.90	.
4	Nb	4f	16	S	12i	4.90	.
4	Nb	4f	17	S	12i	4.90	.
4	Nb	4f	18	S	12i	2.50	.
4	Nb	4f	19	S	12i	2.50	.
4	Nb	4f	20	S	12i	4.90	.
5	Nb	2a	6	Nb	2a	6.94	.
5	Nb	2a	7	Fe	2c	4.52	.
5	Nb	2a	8	Fe	2c	3.06	.
5	Nb	2a	9	S	12i	2.49	.
5	Nb	2a	10	S	12i	2.49	.
5	Nb	2a	11	S	12i	2.49	.
5	Nb	2a	12	S	12i	4.92	.
5	Nb	2a	13	S	12i	2.51	.
5	Nb	2a	14	S	12i	4.92	.
5	Nb	2a	15	S	12i	4.92	.
5	Nb	2a	16	S	12i	4.88	.
5	Nb	2a	17	S	12i	4.88	.
5	Nb	2a	18	S	12i	2.51	.
5	Nb	2a	19	S	12i	2.51	.
5	Nb	2a	20	S	12i	4.88	.
6	Nb	2a	7	Fe	2c	3.06	.
6	Nb	2a	8	Fe	2c	4.52	.
6	Nb	2a	9	S	12i	4.92	.
6	Nb	2a	10	S	12i	4.92	.
6	Nb	2a	11	S	12i	4.92	.
6	Nb	2a	12	S	12i	2.49	.
6	Nb	2a	13	S	12i	4.88	.
6	Nb	2a	14	S	12i	2.49	.
6	Nb	2a	15	S	12i	2.49	.
6	Nb	2a	16	S	12i	2.51	.
6	Nb	2a	17	S	12i	2.51	.
6	Nb	2a	18	S	12i	4.88	.
6	Nb	2a	19	S	12i	4.88	.
6	Nb	2a	20	S	12i	2.51	.
7	Fe	2c	8	Fe	2c	6.94	.
7	Fe	2c	9	S	12i	2.43	.
7	Fe	2c	10	S	12i	2.43	.
7	Fe	2c	11	S	12i	2.43	.
7	Fe	2c	12	S	12i	5.00	.
7	Fe	2c	13	S	12i	5.00	.
7	Fe	2c	14	S	12i	5.00	.
7	Fe	2c	15	S	12i	5.00	.
7	Fe	2c	16	S	12i	2.43	.
7	Fe	2c	17	S	12i	2.43	.
7	Fe	2c	18	S	12i	5.00	.
7	Fe	2c	19	S	12i	5.00	.
7	Fe	2c	20	S	12i	2.43	.
8	Fe	2c	9	S	12i	5.00	.
8	Fe	2c	10	S	12i	5.00	.
8	Fe	2c	11	S	12i	5.00	.
8	Fe	2c	12	S	12i	2.43	.
8	Fe	2c	13	S	12i	2.43	.
8	Fe	2c	14	S	12i	2.43	.
8	Fe	2c	15	S	12i	2.43	.
8	Fe	2c	16	S	12i	5.00	.
8	Fe	2c	17	S	12i	5.00	.
8	Fe	2c	18	S	12i	2.43	.
8	Fe	2c	19	S	12i	2.43	.
8	Fe	2c	20	S	12i	5.00	.
9	S	12i	10	S	12i	3.36	.
9	S	12i	11	S	12i	3.36	.
9	S	12i	12	S	12i	6.38	.
9	S	12i	13	S	12i	4.60	.
9	S	12i	14	S	12i	6.38	.
9	S	12i	15	S	12i	6.38	.
9	S	12i	16	S	12i	3.52	.
9	S	12i	17	S	12i	3.51	.
9	S	12i	18	S	12i	3.15	.
9	S	12i	19	S	12i	4.60	.
9	S	12i	20	S	12i	3.51	.
10	S	12i	11	S	12i	3.36	.
10	S	12i	12	S	12i	6.38	.
10	S	12i	13	S	12i	3.15	.
10	S	12i	14	S	12i	6.38	.
10	S	12i	15	S	12i	6.38	.
10	S	12i	16	S	12i	3.51	.
10	S	12i	17	S	12i	3.52	.
10	S	12i	18	S	12i	4.60	.
10	S	12i	19	S	12i	4.60	.
10	S	12i	20	S	12i	3.51	.
11	S	12i	12	S	12i	6.38	.
11	S	12i	13	S	12i	4.60	.
11	S	12i	14	S	12i	6.38	.
11	S	12i	15	S	12i	6.38	.
11	S	12i	16	S	12i	3.51	.
11	S	12i	17	S	12i	3.51	.
11	S	12i	18	S	12i	4.60	.
11	S	12i	19	S	12i	3.15	.
11	S	12i	20	S	12i	3.52	.
12	S	12i	13	S	12i	3.51	.
12	S	12i	14	S	12i	3.36	.
12	S	12i	15	S	12i	3.36	.
12	S	12i	16	S	12i	4.60	.
12	S	12i	17	S	12i	4.60	.
12	S	12i	18	S	12i	3.51	.
12	S	12i	19	S	12i	3.52	.
12	S	12i	20	S	12i	3.15	.
13	S	12i	14	S	12i	3.51	.
13	S	12i	15	S	12i	3.52	.
13	S	12i	16	S	12i	6.38	.
13	S	12i	17	S	12i	6.38	.
13	S	12i	18	S	12i	3.36	.
13	S	12i	19	S	12i	3.36	.
13	S	12i	20	S	12i	6.38	.
14	S	12i	15	S	12i	3.36	.
14	S	12i	16	S	12i	3.15	.
14	S	12i	17	S	12i	4.60	.
14	S	12i	18	S	12i	3.52	.
14	S	12i	19	S	12i	3.51	.
14	S	12i	20	S	12i	4.60	.
15	S	12i	16	S	12i	4.60	.
15	S	12i	17	S	12i	3.15	.
15	S	12i	18	S	12i	3.51	.
15	S	12i	19	S	12i	3.51	.
15	S	12i	20	S	12i	4.60	.
16	S	12i	17	S	12i	3.36	.
16	S	12i	18	S	12i	6.38	.
16	S	12i	19	S	12i	6.38	.
16	S	12i	20	S	12i	3.36	.
17	S	12i	18	S	12i	6.38	.
17	S	12i	19	S	12i	6.38	.
17	S	12i	20	S	12i	3.36	.
18	S	12i	19	S	12i	3.36	.
18	S	12i	20	S	12i	6.38	.
19	S	12i	20	S	12i	6.38	.

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:

Nb3FeS6

ID:

MMD-2358

Explore database:

Compounds with the same formula: Nb3FeS6 (1 entry found)

Compounds with the same elements: Nb-Fe-S (5 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

Nb3FeS6

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)

5.8238

b (Å)

5.8238

c (Å)

12.1498

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

356.868

Density (g/cm3)

4.904

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-1029.6 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Nb3FeS6

1 entry 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:

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.06 μB/cell

Averaged magnetic moment

0.35 μB/atom

Magnetic polarization, Js = μ0Ms

0.23 T (= 183.0 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:

Individual exchange parameters:

Nb₃FeS₆

Compounds with the same formula: Nb₃FeS₆ (1 entry found)

Nb₃FeS₆

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Nb₃FeS₆

7.06 μ_B/cell

0.35 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.23 T (= 183.0 emu/cm³)

Curie temperature, T_C