NovoMag Database

Material:

Fe₃Co₃S₂

ID:

MMD-782

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)	5.3040
b (Å)	7.0010
c (Å)	4.9380
α (deg.)	90.030
β (deg.)	90.523
γ (deg.)	90.068
Volume (Å³)	183.356
Density (g/cm³)	7.398

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-79.9 meV/atom
Formation energy above hull	209.6 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	20.76 μ_B/cell
Averaged magnetic moment	1.30 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.32 T (= 1050.4 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.02 MJ/m³ (= 0.02 meV/cell)
Magnetic anisotropy constant, K^b-c	0.55 MJ/m³ (= 0.63 meV/cell)
Magnetic anisotropy constant, K^b-a	0.54 MJ/m³ (= 0.61 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.11

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	0.951420	0.998740	0.034830	0.01	.	.
2	S	1a	0.110690	0.502270	0.728230	0.02	.	.
3	S	1a	0.445200	0.502550	0.235700	0.01	.	.
4	S	1a	0.616300	0.999360	0.538530	0.01	.	.
5	Co	1a	0.932220	0.807720	0.648720	1.22	.	.
6	Co	1a	0.129040	0.695240	0.111740	1.26	.	.
7	Co	1a	0.434620	0.695710	0.619930	1.28	.	.
8	Co	1a	0.932900	0.194550	0.650700	1.22	.	.
9	Co	1a	0.825030	0.501330	0.411710	1.27	.	.
10	Co	1a	0.239970	0.998000	0.354850	1.28	.	.
11	Fe	1a	0.633220	0.801820	0.155540	2.24	.	.
12	Fe	1a	0.124120	0.302160	0.127370	2.29	.	.
13	Fe	1a	0.631700	0.198870	0.151620	2.23	.	.
14	Fe	1a	0.432070	0.302660	0.613810	2.20	.	.
15	Fe	1a	0.327040	0.999040	0.853290	2.13	.	.
16	Fe	1a	0.733900	0.500090	0.911470	2.17	.	.

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	3.89	.
1	S	1a	3	S	1a	4.46	.
1	S	1a	4	S	1a	3.01	.
1	S	1a	5	Co	1a	2.33	.
1	S	1a	6	Co	1a	2.35	.
1	S	1a	7	Co	1a	3.92	.
1	S	1a	8	Co	1a	2.34	.
1	S	1a	9	Co	1a	4.01	.
1	S	1a	10	Co	1a	2.19	.
1	S	1a	11	Fe	1a	2.26	.
1	S	1a	12	Fe	1a	2.36	.
1	S	1a	13	Fe	1a	2.28	.
1	S	1a	14	Fe	1a	3.93	.
1	S	1a	15	Fe	1a	2.19	.
1	S	1a	16	Fe	1a	3.72	.
2	S	1a	3	S	1a	3.02	.
2	S	1a	4	S	1a	4.45	.
2	S	1a	5	Co	1a	2.37	.
2	S	1a	6	Co	1a	2.33	.
2	S	1a	7	Co	1a	2.25	.
2	S	1a	8	Co	1a	2.38	.
2	S	1a	9	Co	1a	2.17	.
2	S	1a	10	Co	1a	3.99	.
2	S	1a	11	Fe	1a	3.92	.
2	S	1a	12	Fe	1a	2.42	.
2	S	1a	13	Fe	1a	3.93	.
2	S	1a	14	Fe	1a	2.28	.
2	S	1a	15	Fe	1a	3.71	.
2	S	1a	16	Fe	1a	2.20	.
3	S	1a	4	S	1a	3.89	.
3	S	1a	5	Co	1a	3.91	.
3	S	1a	6	Co	1a	2.23	.
3	S	1a	7	Co	1a	2.33	.
3	S	1a	8	Co	1a	3.93	.
3	S	1a	9	Co	1a	2.19	.
3	S	1a	10	Co	1a	3.69	.
3	S	1a	11	Fe	1a	2.35	.
3	S	1a	12	Fe	1a	2.27	.
3	S	1a	13	Fe	1a	2.38	.
3	S	1a	14	Fe	1a	2.34	.
3	S	1a	15	Fe	1a	4.00	.
3	S	1a	16	Fe	1a	2.23	.
4	S	1a	5	Co	1a	2.21	.
4	S	1a	6	Co	1a	3.94	.
4	S	1a	7	Co	1a	2.37	.
4	S	1a	8	Co	1a	2.23	.
4	S	1a	9	Co	1a	3.71	.
4	S	1a	10	Co	1a	2.18	.
4	S	1a	11	Fe	1a	2.34	.
4	S	1a	12	Fe	1a	3.92	.
4	S	1a	13	Fe	1a	2.37	.
4	S	1a	14	Fe	1a	2.37	.
4	S	1a	15	Fe	1a	2.19	.
4	S	1a	16	Fe	1a	4.00	.
5	Co	1a	6	Co	1a	2.63	.
5	Co	1a	7	Co	1a	2.75	.
5	Co	1a	8	Co	1a	2.71	.
5	Co	1a	9	Co	1a	2.51	.
5	Co	1a	10	Co	1a	2.57	.
5	Co	1a	11	Fe	1a	2.89	.
5	Co	1a	12	Fe	1a	4.31	.
5	Co	1a	13	Fe	1a	4.00	.
5	Co	1a	14	Fe	1a	4.36	.
5	Co	1a	15	Fe	1a	2.67	.
5	Co	1a	16	Fe	1a	2.73	.
6	Co	1a	7	Co	1a	2.93	.
6	Co	1a	8	Co	1a	4.30	.
6	Co	1a	9	Co	1a	2.58	.
6	Co	1a	10	Co	1a	2.50	.
6	Co	1a	11	Fe	1a	2.74	.
6	Co	1a	12	Fe	1a	2.75	.
6	Co	1a	13	Fe	1a	4.37	.
6	Co	1a	14	Fe	1a	4.03	.
6	Co	1a	15	Fe	1a	2.70	.
6	Co	1a	16	Fe	1a	2.68	.
7	Co	1a	8	Co	1a	4.38	.
7	Co	1a	9	Co	1a	2.69	.
7	Co	1a	10	Co	1a	2.69	.
7	Co	1a	11	Fe	1a	2.64	.
7	Co	1a	12	Fe	1a	4.02	.
7	Co	1a	13	Fe	1a	4.31	.
7	Co	1a	14	Fe	1a	2.75	.
7	Co	1a	15	Fe	1a	2.49	.
7	Co	1a	16	Fe	1a	2.54	.
8	Co	1a	9	Co	1a	2.52	.
8	Co	1a	10	Co	1a	2.59	.
8	Co	1a	11	Fe	1a	4.00	.
8	Co	1a	12	Fe	1a	2.66	.
8	Co	1a	13	Fe	1a	2.92	.
8	Co	1a	14	Fe	1a	2.76	.
8	Co	1a	15	Fe	1a	2.69	.
8	Co	1a	16	Fe	1a	2.72	.
9	Co	1a	10	Co	1a	4.12	.
9	Co	1a	11	Fe	1a	2.65	.
9	Co	1a	12	Fe	1a	2.54	.
9	Co	1a	13	Fe	1a	2.67	.
9	Co	1a	14	Fe	1a	2.70	.
9	Co	1a	15	Fe	1a	4.88	.
9	Co	1a	16	Fe	1a	2.51	.
10	Co	1a	11	Fe	1a	2.69	.
10	Co	1a	12	Fe	1a	2.48	.
10	Co	1a	13	Fe	1a	2.71	.
10	Co	1a	14	Fe	1a	2.68	.
10	Co	1a	15	Fe	1a	2.50	.
10	Co	1a	16	Fe	1a	4.89	.
11	Fe	1a	12	Fe	1a	4.37	.
11	Fe	1a	13	Fe	1a	2.78	.
11	Fe	1a	14	Fe	1a	4.30	.
11	Fe	1a	15	Fe	1a	2.60	.
11	Fe	1a	16	Fe	1a	2.49	.
12	Fe	1a	13	Fe	1a	2.71	.
12	Fe	1a	14	Fe	1a	2.89	.
12	Fe	1a	15	Fe	1a	2.74	.
12	Fe	1a	16	Fe	1a	2.70	.
13	Fe	1a	14	Fe	1a	2.63	.
13	Fe	1a	15	Fe	1a	2.59	.
13	Fe	1a	16	Fe	1a	2.48	.
14	Fe	1a	15	Fe	1a	2.50	.
14	Fe	1a	16	Fe	1a	2.57	.
15	Fe	1a	16	Fe	1a	4.12	.

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-782

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)

5.3040

b (Å)

7.0010

c (Å)

4.9380

α (deg.)

90.030

β (deg.)

90.523

γ (deg.)

90.068

Volume (Å3)

183.356

Density (g/cm3)

7.398

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-79.9 meV/atom

Formation energy above hull

209.6 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

20.76 μB/cell

Averaged magnetic moment

1.30 μB/atom

Magnetic polarization, Js = μ0Ms

1.32 T (= 1050.4 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.02 MJ/m3 (= 0.02 meV/cell)

Magnetic anisotropy constant, Kb-c

0.55 MJ/m3 (= 0.63 meV/cell)

Magnetic anisotropy constant, Kb-a

0.54 MJ/m3 (= 0.61 meV/cell)

Fe₃Co₃S₂

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

Fe₃Co₃S₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₃Co₃S₂

20.76 μ_B/cell

1.30 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.32 T (= 1050.4 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.02 MJ/m³ (= 0.02 meV/cell)

Magnetic anisotropy constant, K^b-c

0.55 MJ/m³ (= 0.63 meV/cell)

Magnetic anisotropy constant, K^b-a

0.54 MJ/m³ (= 0.61 meV/cell)