NovoMag Database

Material:

Fe₃Co₃S₂

ID:

MMD-785

Explore database:

Compounds with the same formula: Fe₃Co₃S₂ (10 entries found)

Compounds with the same elements: Fe-Co-S (34 entries found)

Space group:

Crystal system	triclinic
Space group number	1
Hermann-Mauguin	P1
Hall	P 1
Point group	1

Structure data:

Normalized formula	Fe₃Co₃S₂
The number of formula units per unit cell	2
The total number of atoms per unit cell	16
The number of inequivalent sites per unit cell	16
Structure search	AGA search

Lattice parameters:

a (Å)	5.3030
b (Å)	7.0180
c (Å)	4.9350
α (deg.)	89.740
β (deg.)	90.090
γ (deg.)	89.000
Volume (Å³)	183.633
Density (g/cm³)	7.387

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-85.7 meV/atom
Formation energy above hull	203.7 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe₃Co₃S₂	10 entries found
Compounds with the same elements: Fe-Co-S	34 entries found
Binary compounds in Fe-Co system	11 entries found
Binary compounds in Fe-S system	45 entries found
Binary compounds in Co-S system	12 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	20.91 μ_B/cell
Averaged magnetic moment	1.31 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.33 T (= 1058.4 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.30 MJ/m³ (= 0.34 meV/cell)
Magnetic anisotropy constant, K^b-c	0.82 MJ/m³ (= 0.94 meV/cell)
Magnetic anisotropy constant, K^b-a	0.52 MJ/m³ (= 0.60 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.45

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	S	1a	0.950050	0.998950	0.037850	0.00	.	.
2	S	1a	0.110440	0.505390	0.738330	0.01	.	.
3	S	1a	0.448340	0.492400	0.227770	0.02	.	.
4	S	1a	0.615950	0.001260	0.536620	0.01	.	.
5	Co	1a	0.934450	0.806630	0.652580	1.18	.	.
6	Co	1a	0.133970	0.693530	0.119680	1.17	.	.
7	Co	1a	0.130380	0.305730	0.114960	1.27	.	.
8	Co	1a	0.628450	0.193500	0.148110	1.16	.	.
9	Co	1a	0.323810	0.998230	0.855240	1.31	.	.
10	Co	1a	0.733130	0.501460	0.907930	1.28	.	.
11	Fe	1a	0.430780	0.699010	0.616790	2.36	.	.
12	Fe	1a	0.633510	0.801120	0.149670	2.33	.	.
13	Fe	1a	0.928680	0.199390	0.653210	2.24	.	.
14	Fe	1a	0.432900	0.301940	0.626080	2.27	.	.
15	Fe	1a	0.827440	0.499370	0.409390	2.17	.	.
16	Fe	1a	0.237160	0.002180	0.353820	2.14	.	.

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	S	1a	2	S	1a	3.85	.
1	S	1a	3	S	1a	4.43	.
1	S	1a	4	S	1a	3.03	.
1	S	1a	5	Co	1a	2.34	.
1	S	1a	6	Co	1a	2.37	.
1	S	1a	7	Co	1a	2.40	.
1	S	1a	8	Co	1a	2.24	.
1	S	1a	9	Co	1a	2.18	.
1	S	1a	10	Co	1a	3.74	.
1	S	1a	11	Fe	1a	3.89	.
1	S	1a	12	Fe	1a	2.26	.
1	S	1a	13	Fe	1a	2.36	.
1	S	1a	14	Fe	1a	3.92	.
1	S	1a	15	Fe	1a	4.01	.
1	S	1a	16	Fe	1a	2.18	.
2	S	1a	3	S	1a	3.01	.
2	S	1a	4	S	1a	4.43	.
2	S	1a	5	Co	1a	2.33	.
2	S	1a	6	Co	1a	2.31	.
2	S	1a	7	Co	1a	2.32	.
2	S	1a	8	Co	1a	3.95	.
2	S	1a	9	Co	1a	3.71	.
2	S	1a	10	Co	1a	2.17	.
2	S	1a	11	Fe	1a	2.27	.
2	S	1a	12	Fe	1a	3.83	.
2	S	1a	13	Fe	1a	2.41	.
2	S	1a	14	Fe	1a	2.28	.
2	S	1a	15	Fe	1a	2.21	.
2	S	1a	16	Fe	1a	4.03	.
3	S	1a	4	S	1a	3.85	.
3	S	1a	5	Co	1a	4.02	.
3	S	1a	6	Co	1a	2.23	.
3	S	1a	7	Co	1a	2.22	.
3	S	1a	8	Co	1a	2.33	.
3	S	1a	9	Co	1a	4.00	.
3	S	1a	10	Co	1a	2.19	.
3	S	1a	11	Fe	1a	2.41	.
3	S	1a	12	Fe	1a	2.42	.
3	S	1a	13	Fe	1a	3.86	.
3	S	1a	14	Fe	1a	2.37	.
3	S	1a	15	Fe	1a	2.20	.
3	S	1a	16	Fe	1a	3.69	.
4	S	1a	5	Co	1a	2.23	.
4	S	1a	6	Co	1a	3.96	.
4	S	1a	7	Co	1a	3.91	.
4	S	1a	8	Co	1a	2.34	.
4	S	1a	9	Co	1a	2.21	.
4	S	1a	10	Co	1a	3.99	.
4	S	1a	11	Fe	1a	2.38	.
4	S	1a	12	Fe	1a	2.38	.
4	S	1a	13	Fe	1a	2.26	.
4	S	1a	14	Fe	1a	2.35	.
4	S	1a	15	Fe	1a	3.73	.
4	S	1a	16	Fe	1a	2.20	.
5	Co	1a	6	Co	1a	2.65	.
5	Co	1a	7	Co	1a	4.29	.
5	Co	1a	8	Co	1a	3.99	.
5	Co	1a	9	Co	1a	2.68	.
5	Co	1a	10	Co	1a	2.72	.
5	Co	1a	11	Fe	1a	2.73	.
5	Co	1a	12	Fe	1a	2.93	.
5	Co	1a	13	Fe	1a	2.76	.
5	Co	1a	14	Fe	1a	4.34	.
5	Co	1a	15	Fe	1a	2.54	.
5	Co	1a	16	Fe	1a	2.59	.
6	Co	1a	7	Co	1a	2.72	.
6	Co	1a	8	Co	1a	4.35	.
6	Co	1a	9	Co	1a	2.71	.
6	Co	1a	10	Co	1a	2.74	.
6	Co	1a	11	Fe	1a	2.91	.
6	Co	1a	12	Fe	1a	2.75	.
6	Co	1a	13	Fe	1a	4.33	.
6	Co	1a	14	Fe	1a	3.99	.
6	Co	1a	15	Fe	1a	2.57	.
6	Co	1a	16	Fe	1a	2.53	.
7	Co	1a	8	Co	1a	2.75	.
7	Co	1a	9	Co	1a	2.70	.
7	Co	1a	10	Co	1a	2.69	.
7	Co	1a	11	Fe	1a	4.04	.
7	Co	1a	12	Fe	1a	4.33	.
7	Co	1a	13	Fe	1a	2.63	.
7	Co	1a	14	Fe	1a	2.90	.
7	Co	1a	15	Fe	1a	2.55	.
7	Co	1a	16	Fe	1a	2.49	.
8	Co	1a	9	Co	1a	2.58	.
8	Co	1a	10	Co	1a	2.53	.
8	Co	1a	11	Fe	1a	4.31	.
8	Co	1a	12	Fe	1a	2.75	.
8	Co	1a	13	Fe	1a	2.92	.
8	Co	1a	14	Fe	1a	2.69	.
8	Co	1a	15	Fe	1a	2.74	.
8	Co	1a	16	Fe	1a	2.69	.
9	Co	1a	10	Co	1a	4.08	.
9	Co	1a	11	Fe	1a	2.47	.
9	Co	1a	12	Fe	1a	2.57	.
9	Co	1a	13	Fe	1a	2.69	.
9	Co	1a	14	Fe	1a	2.49	.
9	Co	1a	15	Fe	1a	4.87	.
9	Co	1a	16	Fe	1a	2.50	.
10	Co	1a	11	Fe	1a	2.54	.
10	Co	1a	12	Fe	1a	2.47	.
10	Co	1a	13	Fe	1a	2.66	.
10	Co	1a	14	Fe	1a	2.55	.
10	Co	1a	15	Fe	1a	2.51	.
10	Co	1a	16	Fe	1a	4.88	.
11	Fe	1a	12	Fe	1a	2.65	.
11	Fe	1a	13	Fe	1a	4.36	.
11	Fe	1a	14	Fe	1a	2.79	.
11	Fe	1a	15	Fe	1a	2.71	.
11	Fe	1a	16	Fe	1a	2.68	.
12	Fe	1a	13	Fe	1a	4.05	.
12	Fe	1a	14	Fe	1a	4.35	.
12	Fe	1a	15	Fe	1a	2.66	.
12	Fe	1a	16	Fe	1a	2.71	.
13	Fe	1a	14	Fe	1a	2.72	.
13	Fe	1a	15	Fe	1a	2.47	.
13	Fe	1a	16	Fe	1a	2.59	.
14	Fe	1a	15	Fe	1a	2.75	.
14	Fe	1a	16	Fe	1a	2.72	.
15	Fe	1a	16	Fe	1a	4.09	.

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) = (1, 1, 1) for magnetic anisotropy calculations
package: QE (v6.3)

LMTO-GF calculations

k-point grid: (kx, ky, kz) =
energy mesh: 41 points on an elliptical contour
package: Questaal (v7)

Material:

Fe3Co3S2

ID:

MMD-785

Explore database:

Compounds with the same formula: Fe3Co3S2 (10 entries found)

Compounds with the same elements: Fe-Co-S (34 entries found)

Space group:

Crystal system

triclinic

Space group number

1

Hermann-Mauguin

P1

Hall

P 1

Point group

1

Structure data:

Normalized formula

Fe3Co3S2

The number of formula units per unit cell

2

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

16

Structure search

AGA search

Lattice parameters:

a (Å)

5.3030

b (Å)

7.0180

c (Å)

4.9350

α (deg.)

89.740

β (deg.)

90.090

γ (deg.)

89.000

Volume (Å3)

183.633

Density (g/cm3)

7.387

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-85.7 meV/atom

Formation energy above hull

203.7 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Fe3Co3S2

10 entries found

Compounds with the same elements: Fe-Co-S

34 entries found

Binary compounds in Fe-Co system

11 entries found

Binary compounds in Fe-S system

45 entries found

Binary compounds in Co-S system

12 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

20.91 μB/cell

Averaged magnetic moment

1.31 μB/atom

Magnetic polarization, Js = μ0Ms

1.33 T (= 1058.4 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.30 MJ/m3 (= 0.34 meV/cell)

Magnetic anisotropy constant, Kb-c

0.82 MJ/m3 (= 0.94 meV/cell)

Magnetic anisotropy constant, Kb-a

0.52 MJ/m3 (= 0.60 meV/cell)

Fe₃Co₃S₂

Compounds with the same formula: Fe₃Co₃S₂ (10 entries found)

Fe₃Co₃S₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₃Co₃S₂

20.91 μ_B/cell

1.31 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.33 T (= 1058.4 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.30 MJ/m³ (= 0.34 meV/cell)

Magnetic anisotropy constant, K^b-c

0.82 MJ/m³ (= 0.94 meV/cell)

Magnetic anisotropy constant, K^b-a

0.52 MJ/m³ (= 0.60 meV/cell)