NovoMag Database

Material:

Mn₄FeS₅

ID:

MMD-2593

Explore database:

Compounds with the same formula: Mn₄FeS₅ (2 entries found)

Compounds with the same elements: Mn-Fe-S (2 entries found)

Space group:

Crystal system	monoclinic
Space group number	12
Hermann-Mauguin	C2/m
Hall	-C 2y
Point group	2/m

Structure data:

Normalized formula	Mn₄FeS₅
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	6
Structure search	MP

Lattice parameters:

a (Å)	11.8218
b (Å)	3.5804
c (Å)	8.7174
α (deg.)	90.000
β (deg.)	119.938
γ (deg.)	90.000
Volume (Å³)	319.747
Density (g/cm³)	4.528

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-398.3 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: Mn₄FeS₅	2 entries found
Compounds with the same elements: Mn-Fe-S	2 entries found
Binary compounds in Mn-Fe system	6 entries found
Binary compounds in Mn-S system	12 entries found
Binary compounds in Fe-S system	45 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	41.13 μ_B/cell
Averaged magnetic moment	2.06 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.50 T (= 1193.7 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.18 MJ/m³ (= 0.36 meV/cell)
Magnetic anisotropy constant, K^b-c	-0.08 MJ/m³ (= -0.17 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.26 MJ/m³ (= -0.52 meV/cell)
Magnetic easy axis	b
Magnetic hardness parameter, κ	0.31

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	Mn	4i	0.102483	0.500000	0.399751	3.89	.	.
2	Mn	4i	0.201161	0.000000	0.806394	3.90	.	.
3	Mn	4i	0.798839	0.000000	0.193606	3.90	.	.
4	Mn	4i	0.897517	0.500000	0.600249	3.89	.	.
5	Mn	4i	0.602483	0.000000	0.399751	3.89	.	.
6	Mn	4i	0.701161	0.500000	0.806394	3.90	.	.
7	Mn	4i	0.298839	0.500000	0.193606	3.90	.	.
8	Mn	4i	0.397517	0.000000	0.600249	3.89	.	.
9	Fe	2a	0.000000	0.000000	0.000000	2.92	.	.
10	Fe	2a	0.500000	0.500000	-0.000000	2.92	.	.
11	S	2c	0.000000	0.000000	0.500000	0.09	.	.
12	S	2c	0.096107	0.500000	0.899826	0.10	.	.
13	S	4i	0.699058	0.500000	0.295419	0.10	.	.
14	S	4i	0.300942	0.500000	0.704581	0.10	.	.
15	S	4i	0.903893	0.500000	0.100174	0.10	.	.
16	S	4i	0.500000	0.500000	0.500000	0.09	.	.
17	S	4i	0.596107	0.000000	0.899826	0.10	.	.
18	S	4i	0.199058	0.000000	0.295419	0.10	.	.
19	S	4i	0.800942	0.000000	0.704581	0.10	.	.
20	S	4i	0.403893	0.000000	0.100174	0.10	.	.

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	Mn	4i	2	Mn	4i	3.61	.
1	Mn	4i	3	Mn	4i	3.59	.
1	Mn	4i	4	Mn	4i	3.63	.
1	Mn	4i	5	Mn	4i	6.18	.
1	Mn	4i	6	Mn	4i	4.98	.
1	Mn	4i	7	Mn	4i	3.58	.
1	Mn	4i	8	Mn	4i	3.51	.
1	Mn	4i	9	Fe	2a	3.55	.
1	Mn	4i	10	Fe	2a	4.99	.
1	Mn	4i	11	S	2c	2.55	.
1	Mn	4i	12	S	2c	4.32	.
1	Mn	4i	13	S	4i	4.39	.
1	Mn	4i	14	S	4i	2.52	.
1	Mn	4i	15	S	4i	2.49	.
1	Mn	4i	16	S	4i	4.33	.
1	Mn	4i	17	S	4i	5.56	.
1	Mn	4i	18	S	4i	2.52	.
1	Mn	4i	19	S	4i	5.57	.
1	Mn	4i	20	S	4i	5.61	.
2	Mn	4i	3	Mn	4i	5.08	.
2	Mn	4i	4	Mn	4i	3.59	.
2	Mn	4i	5	Mn	4i	4.98	.
2	Mn	4i	6	Mn	4i	6.18	.
2	Mn	4i	7	Mn	4i	3.47	.
2	Mn	4i	8	Mn	4i	3.58	.
2	Mn	4i	9	Fe	2a	3.54	.
2	Mn	4i	10	Fe	2a	3.55	.
2	Mn	4i	11	S	2c	2.54	.
2	Mn	4i	12	S	2c	2.53	.
2	Mn	4i	13	S	4i	5.57	.
2	Mn	4i	14	S	4i	2.54	.
2	Mn	4i	15	S	4i	5.58	.
2	Mn	4i	16	S	4i	5.56	.
2	Mn	4i	17	S	4i	4.32	.
2	Mn	4i	18	S	4i	4.28	.
2	Mn	4i	19	S	4i	4.36	.
2	Mn	4i	20	S	4i	2.49	.
3	Mn	4i	4	Mn	4i	3.61	.
3	Mn	4i	5	Mn	4i	3.58	.
3	Mn	4i	6	Mn	4i	3.47	.
3	Mn	4i	7	Mn	4i	6.18	.
3	Mn	4i	8	Mn	4i	4.98	.
3	Mn	4i	9	Fe	2a	3.54	.
3	Mn	4i	10	Fe	2a	3.55	.
3	Mn	4i	11	S	2c	2.54	.
3	Mn	4i	12	S	2c	5.58	.
3	Mn	4i	13	S	4i	2.54	.
3	Mn	4i	14	S	4i	5.57	.
3	Mn	4i	15	S	4i	2.53	.
3	Mn	4i	16	S	4i	5.56	.
3	Mn	4i	17	S	4i	2.49	.
3	Mn	4i	18	S	4i	4.36	.
3	Mn	4i	19	S	4i	4.28	.
3	Mn	4i	20	S	4i	4.32	.
4	Mn	4i	5	Mn	4i	3.51	.
4	Mn	4i	6	Mn	4i	3.58	.
4	Mn	4i	7	Mn	4i	4.98	.
4	Mn	4i	8	Mn	4i	6.18	.
4	Mn	4i	9	Fe	2a	3.55	.
4	Mn	4i	10	Fe	2a	4.99	.
4	Mn	4i	11	S	2c	2.55	.
4	Mn	4i	12	S	2c	2.49	.
4	Mn	4i	13	S	4i	2.52	.
4	Mn	4i	14	S	4i	4.39	.
4	Mn	4i	15	S	4i	4.32	.
4	Mn	4i	16	S	4i	4.33	.
4	Mn	4i	17	S	4i	5.61	.
4	Mn	4i	18	S	4i	5.57	.
4	Mn	4i	19	S	4i	2.52	.
4	Mn	4i	20	S	4i	5.56	.
5	Mn	4i	6	Mn	4i	3.61	.
5	Mn	4i	7	Mn	4i	3.59	.
5	Mn	4i	8	Mn	4i	3.63	.
5	Mn	4i	9	Fe	2a	4.99	.
5	Mn	4i	10	Fe	2a	3.55	.
5	Mn	4i	11	S	2c	4.33	.
5	Mn	4i	12	S	2c	5.56	.
5	Mn	4i	13	S	4i	2.52	.
5	Mn	4i	14	S	4i	5.57	.
5	Mn	4i	15	S	4i	5.61	.
5	Mn	4i	16	S	4i	2.55	.
5	Mn	4i	17	S	4i	4.32	.
5	Mn	4i	18	S	4i	4.39	.
5	Mn	4i	19	S	4i	2.52	.
5	Mn	4i	20	S	4i	2.49	.
6	Mn	4i	7	Mn	4i	5.08	.
6	Mn	4i	8	Mn	4i	3.59	.
6	Mn	4i	9	Fe	2a	3.55	.
6	Mn	4i	10	Fe	2a	3.54	.
6	Mn	4i	11	S	2c	5.56	.
6	Mn	4i	12	S	2c	4.32	.
6	Mn	4i	13	S	4i	4.28	.
6	Mn	4i	14	S	4i	4.36	.
6	Mn	4i	15	S	4i	2.49	.
6	Mn	4i	16	S	4i	2.54	.
6	Mn	4i	17	S	4i	2.53	.
6	Mn	4i	18	S	4i	5.57	.
6	Mn	4i	19	S	4i	2.54	.
6	Mn	4i	20	S	4i	5.58	.
7	Mn	4i	8	Mn	4i	3.61	.
7	Mn	4i	9	Fe	2a	3.55	.
7	Mn	4i	10	Fe	2a	3.54	.
7	Mn	4i	11	S	2c	5.56	.
7	Mn	4i	12	S	2c	2.49	.
7	Mn	4i	13	S	4i	4.36	.
7	Mn	4i	14	S	4i	4.28	.
7	Mn	4i	15	S	4i	4.32	.
7	Mn	4i	16	S	4i	2.54	.
7	Mn	4i	17	S	4i	5.58	.
7	Mn	4i	18	S	4i	2.54	.
7	Mn	4i	19	S	4i	5.57	.
7	Mn	4i	20	S	4i	2.53	.
8	Mn	4i	9	Fe	2a	4.99	.
8	Mn	4i	10	Fe	2a	3.55	.
8	Mn	4i	11	S	2c	4.33	.
8	Mn	4i	12	S	2c	5.61	.
8	Mn	4i	13	S	4i	5.57	.
8	Mn	4i	14	S	4i	2.52	.
8	Mn	4i	15	S	4i	5.56	.
8	Mn	4i	16	S	4i	2.55	.
8	Mn	4i	17	S	4i	2.49	.
8	Mn	4i	18	S	4i	2.52	.
8	Mn	4i	19	S	4i	4.39	.
8	Mn	4i	20	S	4i	4.32	.
9	Fe	2a	10	Fe	2a	6.18	.
9	Fe	2a	11	S	2c	4.36	.
9	Fe	2a	12	S	2c	2.50	.
9	Fe	2a	13	S	4i	5.62	.
9	Fe	2a	14	S	4i	5.62	.
9	Fe	2a	15	S	4i	2.50	.
9	Fe	2a	16	S	4i	5.61	.
9	Fe	2a	17	S	4i	4.40	.
9	Fe	2a	18	S	4i	2.47	.
9	Fe	2a	19	S	4i	2.47	.
9	Fe	2a	20	S	4i	4.40	.
10	Fe	2a	11	S	2c	5.61	.
10	Fe	2a	12	S	2c	4.40	.
10	Fe	2a	13	S	4i	2.47	.
10	Fe	2a	14	S	4i	2.47	.
10	Fe	2a	15	S	4i	4.40	.
10	Fe	2a	16	S	4i	4.36	.
10	Fe	2a	17	S	4i	2.50	.
10	Fe	2a	18	S	4i	5.62	.
10	Fe	2a	19	S	4i	5.62	.
10	Fe	2a	20	S	4i	2.50	.
11	S	2c	12	S	2c	3.56	.
11	S	2c	13	S	4i	3.57	.
11	S	2c	14	S	4i	3.57	.
11	S	2c	15	S	4i	3.56	.
11	S	2c	16	S	4i	6.18	.
11	S	2c	17	S	4i	5.02	.
11	S	2c	18	S	4i	3.59	.
11	S	2c	19	S	4i	3.59	.
11	S	2c	20	S	4i	5.02	.
12	S	2c	13	S	4i	5.01	.
12	S	2c	14	S	4i	3.59	.
12	S	2c	15	S	4i	3.49	.
12	S	2c	16	S	4i	5.02	.
12	S	2c	17	S	4i	6.18	.
12	S	2c	18	S	4i	3.52	.
12	S	2c	19	S	4i	3.51	.
12	S	2c	20	S	4i	3.63	.
13	S	4i	14	S	4i	4.95	.
13	S	4i	15	S	4i	3.59	.
13	S	4i	16	S	4i	3.59	.
13	S	4i	17	S	4i	3.52	.
13	S	4i	18	S	4i	6.18	.
13	S	4i	19	S	4i	3.62	.
13	S	4i	20	S	4i	3.51	.
14	S	4i	15	S	4i	5.01	.
14	S	4i	16	S	4i	3.59	.
14	S	4i	17	S	4i	3.51	.
14	S	4i	18	S	4i	3.62	.
14	S	4i	19	S	4i	6.18	.
14	S	4i	20	S	4i	3.52	.
15	S	4i	16	S	4i	5.02	.
15	S	4i	17	S	4i	3.63	.
15	S	4i	18	S	4i	3.51	.
15	S	4i	19	S	4i	3.52	.
15	S	4i	20	S	4i	6.18	.
16	S	4i	17	S	4i	3.56	.
16	S	4i	18	S	4i	3.57	.
16	S	4i	19	S	4i	3.57	.
16	S	4i	20	S	4i	3.56	.
17	S	4i	18	S	4i	5.01	.
17	S	4i	19	S	4i	3.59	.
17	S	4i	20	S	4i	3.49	.
18	S	4i	19	S	4i	4.95	.
18	S	4i	20	S	4i	3.59	.
19	S	4i	20	S	4i	5.01	.

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:

Individual exchange parameters:

Methods:

DFT calculations

exchange-correlation energy functional: GGA-PBE
pseudopotential type: PAW
cutoff energy: 65.0 Ry
k-point grid: (kx, ky, kz) = (6, 14, 6) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Mn4FeS5

ID:

MMD-2593

Explore database:

Compounds with the same formula: Mn4FeS5 (2 entries found)

Compounds with the same elements: Mn-Fe-S (2 entries found)

Space group:

Crystal system

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Mn4FeS5

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

6

Structure search

MP

Lattice parameters:

a (Å)

11.8218

b (Å)

3.5804

c (Å)

8.7174

α (deg.)

90.000

β (deg.)

119.938

γ (deg.)

90.000

Volume (Å3)

319.747

Density (g/cm3)

4.528

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-398.3 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Mn4FeS5

2 entries found

Compounds with the same elements: Mn-Fe-S

2 entries found

Binary compounds in Mn-Fe system

6 entries found

Binary compounds in Mn-S system

12 entries found

Binary compounds in Fe-S system

45 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

41.13 μB/cell

Averaged magnetic moment

2.06 μB/atom

Magnetic polarization, Js = μ0Ms

1.50 T (= 1193.7 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.18 MJ/m3 (= 0.36 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.08 MJ/m3 (= -0.17 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.26 MJ/m3 (= -0.52 meV/cell)

Magnetic easy axis

Mn₄FeS₅

Compounds with the same formula: Mn₄FeS₅ (2 entries found)

Mn₄FeS₅

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Mn₄FeS₅

41.13 μ_B/cell

2.06 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.50 T (= 1193.7 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.18 MJ/m³ (= 0.36 meV/cell)

Magnetic anisotropy constant, K^b-c

-0.08 MJ/m³ (= -0.17 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.26 MJ/m³ (= -0.52 meV/cell)