NovoMag Database

Material:

MnZn₄S₅

ID:

MMD-2880

Explore database:

Compounds with the same formula: MnZn₄S₅ (2 entries found)

Compounds with the same elements: Mn-Zn-S (9 entries found)

Space group:

Crystal system	trigonal
Space group number	156
Hermann-Mauguin	P3m1
Hall	P 3 -2"
Point group	3m

Structure data:

Normalized formula	MnZn₄S₅
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	20
Structure search	MP

Lattice parameters:

a (Å)	3.8746
b (Å)	3.8746
c (Å)	31.7094
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	120.000
Volume (Å³)	412.256
Density (g/cm³)	3.842

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-750.9 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: MnZn₄S₅	2 entries found
Compounds with the same elements: Mn-Zn-S	9 entries found
Binary compounds in Mn-Zn system	10 entries found
Binary compounds in Mn-S system	12 entries found
Binary compounds in Zn-S system	No entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	10.00 μ_B/cell
Averaged magnetic moment	0.50 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.28 T (= 222.8 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	Mn	1a	0.000000	0.000000	0.799785	4.09	.	.
2	Mn	1a	0.000000	0.000000	0.999803	4.09	.	.
3	Zn	1c	0.666667	0.333333	0.100227	0.01	.	.
4	Zn	1c	0.666667	0.333333	0.300048	0.00	.	.
5	Zn	1c	0.666667	0.333333	0.500046	0.00	.	.
6	Zn	1c	0.666667	0.333333	0.699809	0.01	.	.
7	Zn	1c	0.666667	0.333333	0.899995	0.03	.	.
8	Zn	1a	0.000000	0.000000	0.200050	0.00	.	.
9	Zn	1a	0.000000	0.000000	0.400046	0.00	.	.
10	Zn	1a	0.000000	0.000000	0.600044	0.00	.	.
11	S	1c	0.666667	0.333333	0.026243	0.11	.	.
12	S	1c	0.666667	0.333333	0.225151	0.00	.	.
13	S	1c	0.666667	0.333333	0.425149	0.00	.	.
14	S	1c	0.666667	0.333333	0.625078	0.01	.	.
15	S	1c	0.666667	0.333333	0.826156	0.11	.	.
16	S	1a	0.000000	0.000000	0.125180	0.01	.	.
17	S	1a	0.000000	0.000000	0.325148	0.00	.	.
18	S	1a	0.000000	0.000000	0.525149	0.00	.	.
19	S	1a	0.000000	0.000000	0.724437	0.03	.	.
20	S	1a	0.000000	0.000000	0.924457	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	Mn	1a	2	Mn	1a	6.34	.
1	Mn	1a	3	Zn	1c	9.79	.
1	Mn	1a	4	Zn	1c	16.00	.
1	Mn	1a	5	Zn	1c	9.76	.
1	Mn	1a	6	Zn	1c	3.88	.
1	Mn	1a	7	Zn	1c	3.89	.
1	Mn	1a	8	Zn	1a	12.69	.
1	Mn	1a	9	Zn	1a	12.68	.
1	Mn	1a	10	Zn	1a	6.33	.
1	Mn	1a	11	S	1c	7.52	.
1	Mn	1a	12	S	1c	13.67	.
1	Mn	1a	13	S	1c	12.09	.
1	Mn	1a	14	S	1c	5.97	.
1	Mn	1a	15	S	1c	2.39	.
1	Mn	1a	16	S	1a	10.32	.
1	Mn	1a	17	S	1a	15.05	.
1	Mn	1a	18	S	1a	8.71	.
1	Mn	1a	19	S	1a	2.39	.
1	Mn	1a	20	S	1a	3.95	.
2	Mn	1a	3	Zn	1c	3.89	.
2	Mn	1a	4	Zn	1c	9.78	.
2	Mn	1a	5	Zn	1c	16.00	.
2	Mn	1a	6	Zn	1c	9.77	.
2	Mn	1a	7	Zn	1c	3.88	.
2	Mn	1a	8	Zn	1a	6.35	.
2	Mn	1a	9	Zn	1a	12.69	.
2	Mn	1a	10	Zn	1a	12.68	.
2	Mn	1a	11	S	1c	2.39	.
2	Mn	1a	12	S	1c	7.49	.
2	Mn	1a	13	S	1c	13.67	.
2	Mn	1a	14	S	1c	12.09	.
2	Mn	1a	15	S	1c	5.94	.
2	Mn	1a	16	S	1a	3.98	.
2	Mn	1a	17	S	1a	10.32	.
2	Mn	1a	18	S	1a	15.05	.
2	Mn	1a	19	S	1a	8.73	.
2	Mn	1a	20	S	1a	2.39	.
3	Zn	1c	4	Zn	1c	6.34	.
3	Zn	1c	5	Zn	1c	12.68	.
3	Zn	1c	6	Zn	1c	12.70	.
3	Zn	1c	7	Zn	1c	6.35	.
3	Zn	1c	8	Zn	1a	3.88	.
3	Zn	1c	9	Zn	1a	9.77	.
3	Zn	1c	10	Zn	1a	16.01	.
3	Zn	1c	11	S	1c	2.35	.
3	Zn	1c	12	S	1c	3.96	.
3	Zn	1c	13	S	1c	10.30	.
3	Zn	1c	14	S	1c	15.07	.
3	Zn	1c	15	S	1c	8.69	.
3	Zn	1c	16	S	1a	2.37	.
3	Zn	1c	17	S	1a	7.47	.
3	Zn	1c	18	S	1a	13.66	.
3	Zn	1c	19	S	1a	12.12	.
3	Zn	1c	20	S	1a	6.01	.
4	Zn	1c	5	Zn	1c	6.34	.
4	Zn	1c	6	Zn	1c	12.68	.
4	Zn	1c	7	Zn	1c	12.69	.
4	Zn	1c	8	Zn	1a	3.88	.
4	Zn	1c	9	Zn	1a	3.88	.
4	Zn	1c	10	Zn	1a	9.77	.
4	Zn	1c	11	S	1c	8.68	.
4	Zn	1c	12	S	1c	2.37	.
4	Zn	1c	13	S	1c	3.97	.
4	Zn	1c	14	S	1c	10.31	.
4	Zn	1c	15	S	1c	15.03	.
4	Zn	1c	16	S	1a	5.98	.
4	Zn	1c	17	S	1a	2.37	.
4	Zn	1c	18	S	1a	7.48	.
4	Zn	1c	19	S	1a	13.64	.
4	Zn	1c	20	S	1a	12.12	.
5	Zn	1c	6	Zn	1c	6.33	.
5	Zn	1c	7	Zn	1c	12.68	.
5	Zn	1c	8	Zn	1a	9.77	.
5	Zn	1c	9	Zn	1a	3.88	.
5	Zn	1c	10	Zn	1a	3.88	.
5	Zn	1c	11	S	1c	15.02	.
5	Zn	1c	12	S	1c	8.72	.
5	Zn	1c	13	S	1c	2.37	.
5	Zn	1c	14	S	1c	3.96	.
5	Zn	1c	15	S	1c	10.34	.
5	Zn	1c	16	S	1a	12.10	.
5	Zn	1c	17	S	1a	5.98	.
5	Zn	1c	18	S	1a	2.37	.
5	Zn	1c	19	S	1a	7.46	.
5	Zn	1c	20	S	1a	13.64	.
6	Zn	1c	7	Zn	1c	6.35	.
6	Zn	1c	8	Zn	1a	16.00	.
6	Zn	1c	9	Zn	1a	9.76	.
6	Zn	1c	10	Zn	1a	3.87	.
6	Zn	1c	11	S	1c	10.35	.
6	Zn	1c	12	S	1c	15.05	.
6	Zn	1c	13	S	1c	8.71	.
6	Zn	1c	14	S	1c	2.37	.
6	Zn	1c	15	S	1c	4.01	.
6	Zn	1c	16	S	1a	13.67	.
6	Zn	1c	17	S	1a	12.09	.
6	Zn	1c	18	S	1a	5.97	.
6	Zn	1c	19	S	1a	2.37	.
6	Zn	1c	20	S	1a	7.47	.
7	Zn	1c	8	Zn	1a	9.77	.
7	Zn	1c	9	Zn	1a	16.01	.
7	Zn	1c	10	Zn	1a	9.77	.
7	Zn	1c	11	S	1c	4.00	.
7	Zn	1c	12	S	1c	10.31	.
7	Zn	1c	13	S	1c	15.06	.
7	Zn	1c	14	S	1c	8.72	.
7	Zn	1c	15	S	1c	2.34	.
7	Zn	1c	16	S	1a	7.48	.
7	Zn	1c	17	S	1a	13.67	.
7	Zn	1c	18	S	1a	12.09	.
7	Zn	1c	19	S	1a	6.00	.
7	Zn	1c	20	S	1a	2.37	.
8	Zn	1a	9	Zn	1a	6.34	.
8	Zn	1a	10	Zn	1a	12.68	.
8	Zn	1a	11	S	1c	5.95	.
8	Zn	1a	12	S	1c	2.37	.
8	Zn	1a	13	S	1c	7.48	.
8	Zn	1a	14	S	1c	13.66	.
8	Zn	1a	15	S	1c	12.07	.
8	Zn	1a	16	S	1a	2.37	.
8	Zn	1a	17	S	1a	3.97	.
8	Zn	1a	18	S	1a	10.31	.
8	Zn	1a	19	S	1a	15.08	.
8	Zn	1a	20	S	1a	8.74	.
9	Zn	1a	10	Zn	1a	6.34	.
9	Zn	1a	11	S	1c	12.06	.
9	Zn	1a	12	S	1c	5.98	.
9	Zn	1a	13	S	1c	2.37	.
9	Zn	1a	14	S	1c	7.48	.
9	Zn	1a	15	S	1c	13.70	.
9	Zn	1a	16	S	1a	8.72	.
9	Zn	1a	17	S	1a	2.37	.
9	Zn	1a	18	S	1a	3.97	.
9	Zn	1a	19	S	1a	10.29	.
9	Zn	1a	20	S	1a	15.08	.
10	Zn	1a	11	S	1c	13.70	.
10	Zn	1a	12	S	1c	12.10	.
10	Zn	1a	13	S	1c	5.98	.
10	Zn	1a	14	S	1c	2.37	.
10	Zn	1a	15	S	1c	7.51	.
10	Zn	1a	16	S	1a	15.06	.
10	Zn	1a	17	S	1a	8.72	.
10	Zn	1a	18	S	1a	2.37	.
10	Zn	1a	19	S	1a	3.94	.
10	Zn	1a	20	S	1a	10.29	.
11	S	1c	12	S	1c	6.31	.
11	S	1c	13	S	1c	12.65	.
11	S	1c	14	S	1c	12.72	.
11	S	1c	15	S	1c	6.34	.
11	S	1c	16	S	1a	3.85	.
11	S	1c	17	S	1a	9.74	.
11	S	1c	18	S	1a	15.98	.
11	S	1c	19	S	1a	9.83	.
11	S	1c	20	S	1a	3.93	.
12	S	1c	13	S	1c	6.34	.
12	S	1c	14	S	1c	12.68	.
12	S	1c	15	S	1c	12.65	.
12	S	1c	16	S	1a	3.88	.
12	S	1c	17	S	1a	3.88	.
12	S	1c	18	S	1a	9.77	.
12	S	1c	19	S	1a	15.99	.
12	S	1c	20	S	1a	9.79	.
13	S	1c	14	S	1c	6.34	.
13	S	1c	15	S	1c	12.72	.
13	S	1c	16	S	1a	9.77	.
13	S	1c	17	S	1a	3.88	.
13	S	1c	18	S	1a	3.88	.
13	S	1c	19	S	1a	9.75	.
13	S	1c	20	S	1a	15.99	.
14	S	1c	15	S	1c	6.38	.
14	S	1c	16	S	1a	16.01	.
14	S	1c	17	S	1a	9.77	.
14	S	1c	18	S	1a	3.88	.
14	S	1c	19	S	1a	3.86	.
14	S	1c	20	S	1a	9.75	.
15	S	1c	16	S	1a	9.74	.
15	S	1c	17	S	1a	15.98	.
15	S	1c	18	S	1a	9.80	.
15	S	1c	19	S	1a	3.93	.
15	S	1c	20	S	1a	3.84	.
16	S	1a	17	S	1a	6.34	.
16	S	1a	18	S	1a	12.68	.
16	S	1a	19	S	1a	12.71	.
16	S	1a	20	S	1a	6.36	.
17	S	1a	18	S	1a	6.34	.
17	S	1a	19	S	1a	12.66	.
17	S	1a	20	S	1a	12.71	.
18	S	1a	19	S	1a	6.32	.
18	S	1a	20	S	1a	12.66	.
19	S	1a	20	S	1a	6.34	.

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:

MnZn4S5

ID:

MMD-2880

Explore database:

Compounds with the same formula: MnZn4S5 (2 entries found)

Compounds with the same elements: Mn-Zn-S (9 entries found)

Space group:

Crystal system

trigonal

Space group number

156

Hermann-Mauguin

P3m1

Hall

P 3 -2"

Point group

3m

Structure data:

Normalized formula

MnZn4S5

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

20

Structure search

MP

Lattice parameters:

a (Å)

3.8746

b (Å)

3.8746

c (Å)

31.7094

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

412.256

Density (g/cm3)

3.842

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-750.9 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: MnZn4S5

2 entries found

Compounds with the same elements: Mn-Zn-S

9 entries found

Binary compounds in Mn-Zn system

10 entries found

Binary compounds in Mn-S system

12 entries found

Binary compounds in Zn-S system

No entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

10.00 μB/cell

Averaged magnetic moment

0.50 μB/atom

Magnetic polarization, Js = μ0Ms

0.28 T (= 222.8 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:

MnZn₄S₅

Compounds with the same formula: MnZn₄S₅ (2 entries found)

MnZn₄S₅

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: MnZn₄S₅

10.00 μ_B/cell

0.50 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.28 T (= 222.8 emu/cm³)

Curie temperature, T_C