NovoMag Database

Material:

Zn₃FeS₄

ID:

MMD-2171

Explore database:

Compounds with the same formula: Zn₃FeS₄ (1 entry found)

Compounds with the same elements: Zn-Fe-S (10 entries found)

Space group:

Crystal system	trigonal
Space group number	160
Hermann-Mauguin	R3m
Hall	R 3 -2"
Point group	3m

Structure data:

Normalized formula	Zn₃FeS₄
The number of formula units per unit cell	3
The total number of atoms per unit cell	24
The number of inequivalent sites per unit cell	8
Structure search	MP

Lattice parameters:

a (Å)	3.8349
b (Å)	3.8349
c (Å)	37.7028
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	120.000
Volume (Å³)	480.192
Density (g/cm³)	3.946

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-642.0 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: Zn₃FeS₄	1 entry found
Compounds with the same elements: Zn-Fe-S	10 entries found
Binary compounds in Zn-Fe system	6 entries found
Binary compounds in Zn-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	11.85 μ_B/cell
Averaged magnetic moment	0.49 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.29 T (= 230.8 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	Zn	3a	0.000000	0.000000	0.000038	0.01	.	.
2	Zn	3a	0.666667	0.333333	0.333371	0.01	.	.
3	Zn	3a	0.333333	0.666667	0.666705	0.01	.	.
4	Zn	3a	0.000000	0.000000	0.500077	0.01	.	.
5	Zn	3a	0.666667	0.333333	0.833410	0.01	.	.
6	Zn	3a	0.333333	0.666667	0.166744	0.01	.	.
7	Zn	3a	0.000000	0.000000	0.750055	0.00	.	.
8	Zn	3a	0.666667	0.333333	0.083388	0.00	.	.
9	Zn	3a	0.333333	0.666667	0.416722	0.00	.	.
10	Fe	3a	0.000000	0.000000	0.250115	3.23	.	.
11	Fe	3a	0.666667	0.333333	0.583448	3.23	.	.
12	Fe	3a	0.333333	0.666667	0.916782	3.23	.	.
13	S	3a	0.000000	0.000000	0.062481	0.01	.	.
14	S	3a	0.666667	0.333333	0.395814	0.01	.	.
15	S	3a	0.333333	0.666667	0.729148	0.01	.	.
16	S	3a	0.000000	0.000000	0.312018	0.06	.	.
17	S	3a	0.666667	0.333333	0.645351	0.06	.	.
18	S	3a	0.333333	0.666667	0.978685	0.06	.	.
19	S	3a	0.000000	0.000000	0.562754	0.16	.	.
20	S	3a	0.666667	0.333333	0.896087	0.16	.	.
21	S	3a	0.333333	0.666667	0.229421	0.16	.	.
22	S	3a	0.000000	0.000000	0.812463	0.01	.	.
23	S	3a	0.666667	0.333333	0.145796	0.01	.	.
24	S	3a	0.333333	0.666667	0.479130	0.01	.	.

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	Zn	3a	2	Zn	3a	12.76	.
1	Zn	3a	3	Zn	3a	12.76	.
1	Zn	3a	4	Zn	3a	18.85	.
1	Zn	3a	5	Zn	3a	6.66	.
1	Zn	3a	6	Zn	3a	6.66	.
1	Zn	3a	7	Zn	3a	9.43	.
1	Zn	3a	8	Zn	3a	3.84	.
1	Zn	3a	9	Zn	3a	15.87	.
1	Zn	3a	10	Fe	3a	9.43	.
1	Zn	3a	11	Fe	3a	15.86	.
1	Zn	3a	12	Fe	3a	3.84	.
1	Zn	3a	13	S	3a	2.35	.
1	Zn	3a	14	S	3a	15.09	.
1	Zn	3a	15	S	3a	10.45	.
1	Zn	3a	16	S	3a	11.76	.
1	Zn	3a	17	S	3a	13.55	.
1	Zn	3a	18	S	3a	2.36	.
1	Zn	3a	19	S	3a	16.49	.
1	Zn	3a	20	S	3a	4.50	.
1	Zn	3a	21	S	3a	8.93	.
1	Zn	3a	22	S	3a	7.07	.
1	Zn	3a	23	S	3a	5.92	.
1	Zn	3a	24	S	3a	18.20	.
2	Zn	3a	3	Zn	3a	12.76	.
2	Zn	3a	4	Zn	3a	6.66	.
2	Zn	3a	5	Zn	3a	18.85	.
2	Zn	3a	6	Zn	3a	6.66	.
2	Zn	3a	7	Zn	3a	15.87	.
2	Zn	3a	8	Zn	3a	9.43	.
2	Zn	3a	9	Zn	3a	3.84	.
2	Zn	3a	10	Fe	3a	3.84	.
2	Zn	3a	11	Fe	3a	9.43	.
2	Zn	3a	12	Fe	3a	15.86	.
2	Zn	3a	13	S	3a	10.45	.
2	Zn	3a	14	S	3a	2.35	.
2	Zn	3a	15	S	3a	15.09	.
2	Zn	3a	16	S	3a	2.36	.
2	Zn	3a	17	S	3a	11.76	.
2	Zn	3a	18	S	3a	13.55	.
2	Zn	3a	19	S	3a	8.93	.
2	Zn	3a	20	S	3a	16.49	.
2	Zn	3a	21	S	3a	4.50	.
2	Zn	3a	22	S	3a	18.20	.
2	Zn	3a	23	S	3a	7.07	.
2	Zn	3a	24	S	3a	5.92	.
3	Zn	3a	4	Zn	3a	6.66	.
3	Zn	3a	5	Zn	3a	6.66	.
3	Zn	3a	6	Zn	3a	18.85	.
3	Zn	3a	7	Zn	3a	3.84	.
3	Zn	3a	8	Zn	3a	15.87	.
3	Zn	3a	9	Zn	3a	9.43	.
3	Zn	3a	10	Fe	3a	15.86	.
3	Zn	3a	11	Fe	3a	3.84	.
3	Zn	3a	12	Fe	3a	9.43	.
3	Zn	3a	13	S	3a	15.09	.
3	Zn	3a	14	S	3a	10.45	.
3	Zn	3a	15	S	3a	2.35	.
3	Zn	3a	16	S	3a	13.55	.
3	Zn	3a	17	S	3a	2.36	.
3	Zn	3a	18	S	3a	11.76	.
3	Zn	3a	19	S	3a	4.50	.
3	Zn	3a	20	S	3a	8.93	.
3	Zn	3a	21	S	3a	16.49	.
3	Zn	3a	22	S	3a	5.92	.
3	Zn	3a	23	S	3a	18.20	.
3	Zn	3a	24	S	3a	7.07	.
4	Zn	3a	5	Zn	3a	12.76	.
4	Zn	3a	6	Zn	3a	12.76	.
4	Zn	3a	7	Zn	3a	9.42	.
4	Zn	3a	8	Zn	3a	15.87	.
4	Zn	3a	9	Zn	3a	3.84	.
4	Zn	3a	10	Fe	3a	9.42	.
4	Zn	3a	11	Fe	3a	3.84	.
4	Zn	3a	12	Fe	3a	15.87	.
4	Zn	3a	13	S	3a	16.50	.
4	Zn	3a	14	S	3a	4.51	.
4	Zn	3a	15	S	3a	8.92	.
4	Zn	3a	16	S	3a	7.09	.
4	Zn	3a	17	S	3a	5.91	.
4	Zn	3a	18	S	3a	18.18	.
4	Zn	3a	19	S	3a	2.36	.
4	Zn	3a	20	S	3a	15.09	.
4	Zn	3a	21	S	3a	10.44	.
4	Zn	3a	22	S	3a	11.78	.
4	Zn	3a	23	S	3a	13.54	.
4	Zn	3a	24	S	3a	2.35	.
5	Zn	3a	6	Zn	3a	12.76	.
5	Zn	3a	7	Zn	3a	3.84	.
5	Zn	3a	8	Zn	3a	9.42	.
5	Zn	3a	9	Zn	3a	15.87	.
5	Zn	3a	10	Fe	3a	15.87	.
5	Zn	3a	11	Fe	3a	9.42	.
5	Zn	3a	12	Fe	3a	3.84	.
5	Zn	3a	13	S	3a	8.92	.
5	Zn	3a	14	S	3a	16.50	.
5	Zn	3a	15	S	3a	4.51	.
5	Zn	3a	16	S	3a	18.18	.
5	Zn	3a	17	S	3a	7.09	.
5	Zn	3a	18	S	3a	5.91	.
5	Zn	3a	19	S	3a	10.44	.
5	Zn	3a	20	S	3a	2.36	.
5	Zn	3a	21	S	3a	15.09	.
5	Zn	3a	22	S	3a	2.35	.
5	Zn	3a	23	S	3a	11.78	.
5	Zn	3a	24	S	3a	13.54	.
6	Zn	3a	7	Zn	3a	15.87	.
6	Zn	3a	8	Zn	3a	3.84	.
6	Zn	3a	9	Zn	3a	9.42	.
6	Zn	3a	10	Fe	3a	3.84	.
6	Zn	3a	11	Fe	3a	15.87	.
6	Zn	3a	12	Fe	3a	9.42	.
6	Zn	3a	13	S	3a	4.51	.
6	Zn	3a	14	S	3a	8.92	.
6	Zn	3a	15	S	3a	16.50	.
6	Zn	3a	16	S	3a	5.91	.
6	Zn	3a	17	S	3a	18.18	.
6	Zn	3a	18	S	3a	7.09	.
6	Zn	3a	19	S	3a	15.09	.
6	Zn	3a	20	S	3a	10.44	.
6	Zn	3a	21	S	3a	2.36	.
6	Zn	3a	22	S	3a	13.54	.
6	Zn	3a	23	S	3a	2.35	.
6	Zn	3a	24	S	3a	11.78	.
7	Zn	3a	8	Zn	3a	12.76	.
7	Zn	3a	9	Zn	3a	12.76	.
7	Zn	3a	10	Fe	3a	18.85	.
7	Zn	3a	11	Fe	3a	6.66	.
7	Zn	3a	12	Fe	3a	6.66	.
7	Zn	3a	13	S	3a	11.78	.
7	Zn	3a	14	S	3a	13.54	.
7	Zn	3a	15	S	3a	2.35	.
7	Zn	3a	16	S	3a	16.52	.
7	Zn	3a	17	S	3a	4.53	.
7	Zn	3a	18	S	3a	8.90	.
7	Zn	3a	19	S	3a	7.06	.
7	Zn	3a	20	S	3a	5.93	.
7	Zn	3a	21	S	3a	18.21	.
7	Zn	3a	22	S	3a	2.35	.
7	Zn	3a	23	S	3a	15.08	.
7	Zn	3a	24	S	3a	10.45	.
8	Zn	3a	9	Zn	3a	12.76	.
8	Zn	3a	10	Fe	3a	6.66	.
8	Zn	3a	11	Fe	3a	18.85	.
8	Zn	3a	12	Fe	3a	6.66	.
8	Zn	3a	13	S	3a	2.35	.
8	Zn	3a	14	S	3a	11.78	.
8	Zn	3a	15	S	3a	13.54	.
8	Zn	3a	16	S	3a	8.90	.
8	Zn	3a	17	S	3a	16.52	.
8	Zn	3a	18	S	3a	4.53	.
8	Zn	3a	19	S	3a	18.21	.
8	Zn	3a	20	S	3a	7.06	.
8	Zn	3a	21	S	3a	5.93	.
8	Zn	3a	22	S	3a	10.45	.
8	Zn	3a	23	S	3a	2.35	.
8	Zn	3a	24	S	3a	15.08	.
9	Zn	3a	10	Fe	3a	6.66	.
9	Zn	3a	11	Fe	3a	6.66	.
9	Zn	3a	12	Fe	3a	18.85	.
9	Zn	3a	13	S	3a	13.54	.
9	Zn	3a	14	S	3a	2.35	.
9	Zn	3a	15	S	3a	11.78	.
9	Zn	3a	16	S	3a	4.53	.
9	Zn	3a	17	S	3a	8.90	.
9	Zn	3a	18	S	3a	16.52	.
9	Zn	3a	19	S	3a	5.93	.
9	Zn	3a	20	S	3a	18.21	.
9	Zn	3a	21	S	3a	7.06	.
9	Zn	3a	22	S	3a	15.08	.
9	Zn	3a	23	S	3a	10.45	.
9	Zn	3a	24	S	3a	2.35	.
10	Fe	3a	11	Fe	3a	12.76	.
10	Fe	3a	12	Fe	3a	12.76	.
10	Fe	3a	13	S	3a	7.07	.
10	Fe	3a	14	S	3a	5.92	.
10	Fe	3a	15	S	3a	18.20	.
10	Fe	3a	16	S	3a	2.33	.
10	Fe	3a	17	S	3a	15.07	.
10	Fe	3a	18	S	3a	10.47	.
10	Fe	3a	19	S	3a	11.79	.
10	Fe	3a	20	S	3a	13.53	.
10	Fe	3a	21	S	3a	2.35	.
10	Fe	3a	22	S	3a	16.50	.
10	Fe	3a	23	S	3a	4.51	.
10	Fe	3a	24	S	3a	8.91	.
11	Fe	3a	12	Fe	3a	12.76	.
11	Fe	3a	13	S	3a	18.20	.
11	Fe	3a	14	S	3a	7.07	.
11	Fe	3a	15	S	3a	5.92	.
11	Fe	3a	16	S	3a	10.47	.
11	Fe	3a	17	S	3a	2.33	.
11	Fe	3a	18	S	3a	15.07	.
11	Fe	3a	19	S	3a	2.35	.
11	Fe	3a	20	S	3a	11.79	.
11	Fe	3a	21	S	3a	13.53	.
11	Fe	3a	22	S	3a	8.91	.
11	Fe	3a	23	S	3a	16.50	.
11	Fe	3a	24	S	3a	4.51	.
12	Fe	3a	13	S	3a	5.92	.
12	Fe	3a	14	S	3a	18.20	.
12	Fe	3a	15	S	3a	7.07	.
12	Fe	3a	16	S	3a	15.07	.
12	Fe	3a	17	S	3a	10.47	.
12	Fe	3a	18	S	3a	2.33	.
12	Fe	3a	19	S	3a	13.53	.
12	Fe	3a	20	S	3a	2.35	.
12	Fe	3a	21	S	3a	11.79	.
12	Fe	3a	22	S	3a	4.51	.
12	Fe	3a	23	S	3a	8.91	.
12	Fe	3a	24	S	3a	16.50	.
13	S	3a	14	S	3a	12.76	.
13	S	3a	15	S	3a	12.76	.
13	S	3a	16	S	3a	9.41	.
13	S	3a	17	S	3a	15.88	.
13	S	3a	18	S	3a	3.86	.
13	S	3a	19	S	3a	18.84	.
13	S	3a	20	S	3a	6.65	.
13	S	3a	21	S	3a	6.67	.
13	S	3a	22	S	3a	9.43	.
13	S	3a	23	S	3a	3.84	.
13	S	3a	24	S	3a	15.86	.
14	S	3a	15	S	3a	12.76	.
14	S	3a	16	S	3a	3.86	.
14	S	3a	17	S	3a	9.41	.
14	S	3a	18	S	3a	15.88	.
14	S	3a	19	S	3a	6.67	.
14	S	3a	20	S	3a	18.84	.
14	S	3a	21	S	3a	6.65	.
14	S	3a	22	S	3a	15.86	.
14	S	3a	23	S	3a	9.43	.
14	S	3a	24	S	3a	3.84	.
15	S	3a	16	S	3a	15.88	.
15	S	3a	17	S	3a	3.86	.
15	S	3a	18	S	3a	9.41	.
15	S	3a	19	S	3a	6.65	.
15	S	3a	20	S	3a	6.67	.
15	S	3a	21	S	3a	18.84	.
15	S	3a	22	S	3a	3.84	.
15	S	3a	23	S	3a	15.86	.
15	S	3a	24	S	3a	9.43	.
16	S	3a	17	S	3a	12.76	.
16	S	3a	18	S	3a	12.76	.
16	S	3a	19	S	3a	9.45	.
16	S	3a	20	S	3a	15.84	.
16	S	3a	21	S	3a	3.82	.
16	S	3a	22	S	3a	18.83	.
16	S	3a	23	S	3a	6.65	.
16	S	3a	24	S	3a	6.68	.
17	S	3a	18	S	3a	12.76	.
17	S	3a	19	S	3a	3.82	.
17	S	3a	20	S	3a	9.45	.
17	S	3a	21	S	3a	15.84	.
17	S	3a	22	S	3a	6.68	.
17	S	3a	23	S	3a	18.83	.
17	S	3a	24	S	3a	6.65	.
18	S	3a	19	S	3a	15.84	.
18	S	3a	20	S	3a	3.82	.
18	S	3a	21	S	3a	9.45	.
18	S	3a	22	S	3a	6.65	.
18	S	3a	23	S	3a	6.68	.
18	S	3a	24	S	3a	18.83	.
19	S	3a	20	S	3a	12.76	.
19	S	3a	21	S	3a	12.76	.
19	S	3a	22	S	3a	9.41	.
19	S	3a	23	S	3a	15.88	.
19	S	3a	24	S	3a	3.85	.
20	S	3a	21	S	3a	12.76	.
20	S	3a	22	S	3a	3.85	.
20	S	3a	23	S	3a	9.41	.
20	S	3a	24	S	3a	15.88	.
21	S	3a	22	S	3a	15.88	.
21	S	3a	23	S	3a	3.85	.
21	S	3a	24	S	3a	9.41	.
22	S	3a	23	S	3a	12.76	.
22	S	3a	24	S	3a	12.76	.
23	S	3a	24	S	3a	12.76	.

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:

Zn3FeS4

ID:

MMD-2171

Explore database:

Compounds with the same formula: Zn3FeS4 (1 entry found)

Compounds with the same elements: Zn-Fe-S (10 entries found)

Space group:

Crystal system

trigonal

Space group number

160

Hermann-Mauguin

R3m

Hall

R 3 -2"

Point group

3m

Structure data:

Normalized formula

Zn3FeS4

The number of formula units per unit cell

3

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

3.8349

b (Å)

3.8349

c (Å)

37.7028

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

480.192

Density (g/cm3)

3.946

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-642.0 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Zn3FeS4

1 entry found

Compounds with the same elements: Zn-Fe-S

10 entries found

Binary compounds in Zn-Fe system

6 entries found

Binary compounds in Zn-S system

No entries found

Binary compounds in Fe-S system

45 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.85 μB/cell

Averaged magnetic moment

0.49 μB/atom

Magnetic polarization, Js = μ0Ms

0.29 T (= 230.8 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:

Zn₃FeS₄

Compounds with the same formula: Zn₃FeS₄ (1 entry found)

Zn₃FeS₄

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Zn₃FeS₄

11.85 μ_B/cell

0.49 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.29 T (= 230.8 emu/cm³)

Curie temperature, T_C