NovoMag Database

Material:

Fe₃Co₃S₂

ID:

MMD-802

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)	10.7010
b (Å)	4.2870
c (Å)	5.0700
α (deg.)	76.107
β (deg.)	92.658
γ (deg.)	92.100
Volume (Å³)	225.462
Density (g/cm³)	6.017

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-83.7 meV/atom
Formation energy above hull	205.8 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	23.94 μ_B/cell
Averaged magnetic moment	1.50 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.24 T (= 986.8 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	0.87 MJ/m³ (= 1.23 meV/cell)
Magnetic anisotropy constant, K^b-c	0.68 MJ/m³ (= 0.96 meV/cell)
Magnetic anisotropy constant, K^b-a	-0.19 MJ/m³ (= -0.26 meV/cell)
Magnetic easy axis	c
Magnetic hardness parameter, κ	0.85

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	Fe	1a	0.989970	0.020170	0.997190	2.38	.	.
2	Fe	1a	0.117060	0.449110	0.635020	2.40	.	.
3	Fe	1a	0.512580	0.346990	0.696550	2.69	.	.
4	Fe	1a	0.207540	0.939180	0.276800	2.63	.	.
5	Fe	1a	0.428040	0.836670	0.066020	2.35	.	.
6	Fe	1a	0.908200	0.510350	0.350860	2.69	.	.
7	Co	1a	0.403530	0.869280	0.565720	1.21	.	.
8	Co	1a	0.107790	0.477910	0.131780	1.56	.	.
9	Co	1a	0.214130	0.924610	0.785590	1.70	.	.
10	Co	1a	0.311550	0.387620	0.918890	1.52	.	.
11	Co	1a	0.013680	0.982270	0.502240	1.18	.	.
12	Co	1a	0.305420	0.404230	0.427360	1.43	.	.
13	S	1a	0.937620	0.575690	0.825610	0.01	.	.
14	S	1a	0.476180	0.278340	0.235730	0.02	.	.
15	S	1a	0.592660	0.835560	0.784180	0.03	.	.
16	S	1a	0.825470	0.018160	0.279070	0.02	.	.

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	Fe	1a	2	Fe	1a	2.65	.
1	Fe	1a	3	Fe	1a	5.40	.
1	Fe	1a	4	Fe	1a	2.66	.
1	Fe	1a	5	Fe	1a	4.76	.
1	Fe	1a	6	Fe	1a	2.62	.
1	Fe	1a	7	Co	1a	5.14	.
1	Fe	1a	8	Co	1a	2.51	.
1	Fe	1a	9	Co	1a	2.76	.
1	Fe	1a	10	Co	1a	3.73	.
1	Fe	1a	11	Co	1a	2.53	.
1	Fe	1a	12	Co	1a	4.42	.
1	Fe	1a	13	S	1a	2.32	.
1	Fe	1a	14	S	1a	5.42	.
1	Fe	1a	15	S	1a	4.43	.
1	Fe	1a	16	S	1a	2.32	.
2	Fe	1a	3	Fe	1a	4.26	.
2	Fe	1a	4	Fe	1a	2.61	.
2	Fe	1a	5	Fe	1a	4.39	.
2	Fe	1a	6	Fe	1a	2.59	.
2	Fe	1a	7	Co	1a	3.49	.
2	Fe	1a	8	Co	1a	2.52	.
2	Fe	1a	9	Co	1a	2.45	.
2	Fe	1a	10	Co	1a	2.46	.
2	Fe	1a	11	Co	1a	2.47	.
2	Fe	1a	12	Co	1a	2.35	.
2	Fe	1a	13	S	1a	2.33	.
2	Fe	1a	14	S	1a	4.59	.
2	Fe	1a	15	S	1a	5.37	.
2	Fe	1a	16	S	1a	4.11	.
3	Fe	1a	4	Fe	1a	4.35	.
3	Fe	1a	5	Fe	1a	2.68	.
3	Fe	1a	6	Fe	1a	4.62	.
3	Fe	1a	7	Co	1a	2.49	.
3	Fe	1a	8	Co	1a	5.05	.
3	Fe	1a	9	Co	1a	3.61	.
3	Fe	1a	10	Co	1a	2.51	.
3	Fe	1a	11	Co	1a	5.62	.
3	Fe	1a	12	Co	1a	2.54	.
3	Fe	1a	13	S	1a	4.67	.
3	Fe	1a	14	S	1a	2.44	.
3	Fe	1a	15	S	1a	2.32	.
3	Fe	1a	16	S	1a	4.40	.
4	Fe	1a	5	Fe	1a	2.73	.
4	Fe	1a	6	Fe	1a	3.62	.
4	Fe	1a	7	Co	1a	2.49	.
4	Fe	1a	8	Co	1a	2.46	.
4	Fe	1a	9	Co	1a	2.51	.
4	Fe	1a	10	Co	1a	2.57	.
4	Fe	1a	11	Co	1a	2.45	.
4	Fe	1a	12	Co	1a	2.48	.
4	Fe	1a	13	S	1a	4.10	.
4	Fe	1a	14	S	1a	3.17	.
4	Fe	1a	15	S	1a	4.73	.
4	Fe	1a	16	S	1a	4.12	.
5	Fe	1a	6	Fe	1a	5.41	.
5	Fe	1a	7	Co	1a	2.51	.
5	Fe	1a	8	Co	1a	3.70	.
5	Fe	1a	9	Co	1a	2.63	.
5	Fe	1a	10	Co	1a	2.50	.
5	Fe	1a	11	Co	1a	5.14	.
5	Fe	1a	12	Co	1a	2.63	.
5	Fe	1a	13	S	1a	5.47	.
5	Fe	1a	14	S	1a	2.29	.
5	Fe	1a	15	S	1a	2.32	.
5	Fe	1a	16	S	1a	4.43	.
6	Fe	1a	7	Co	1a	5.60	.
6	Fe	1a	8	Co	1a	2.48	.
6	Fe	1a	9	Co	1a	4.38	.
6	Fe	1a	10	Co	1a	5.03	.
6	Fe	1a	11	Co	1a	2.50	.
6	Fe	1a	12	Co	1a	4.28	.
6	Fe	1a	13	S	1a	2.49	.
6	Fe	1a	14	S	1a	4.73	.
6	Fe	1a	15	S	1a	4.37	.
6	Fe	1a	16	S	1a	2.32	.
7	Co	1a	8	Co	1a	4.29	.
7	Co	1a	9	Co	1a	2.40	.
7	Co	1a	10	Co	1a	2.58	.
7	Co	1a	11	Co	1a	4.21	.
7	Co	1a	12	Co	1a	2.45	.
7	Co	1a	13	S	1a	5.25	.
7	Co	1a	14	S	1a	2.26	.
7	Co	1a	15	S	1a	2.25	.
7	Co	1a	16	S	1a	4.78	.
8	Co	1a	9	Co	1a	2.54	.
8	Co	1a	10	Co	1a	2.56	.
8	Co	1a	11	Co	1a	2.68	.
8	Co	1a	12	Co	1a	2.52	.
8	Co	1a	13	S	1a	2.32	.
8	Co	1a	14	S	1a	4.05	.
8	Co	1a	15	S	1a	5.60	.
8	Co	1a	16	S	1a	3.55	.
9	Co	1a	10	Co	1a	2.43	.
9	Co	1a	11	Co	1a	2.51	.
9	Co	1a	12	Co	1a	2.59	.
9	Co	1a	13	S	1a	3.26	.
9	Co	1a	14	S	1a	4.02	.
9	Co	1a	15	S	1a	4.08	.
9	Co	1a	16	S	1a	4.76	.
10	Co	1a	11	Co	1a	4.29	.
10	Co	1a	12	Co	1a	2.47	.
10	Co	1a	13	S	1a	4.09	.
10	Co	1a	14	S	1a	2.31	.
10	Co	1a	15	S	1a	3.51	.
10	Co	1a	16	S	1a	5.64	.
11	Co	1a	12	Co	1a	3.54	.
11	Co	1a	13	S	1a	2.24	.
11	Co	1a	14	S	1a	5.22	.
11	Co	1a	15	S	1a	4.76	.
11	Co	1a	16	S	1a	2.26	.
12	Co	1a	13	S	1a	4.67	.
12	Co	1a	14	S	1a	2.25	.
12	Co	1a	15	S	1a	4.07	.
12	Co	1a	16	S	1a	5.41	.
13	S	1a	14	S	1a	5.44	.
13	S	1a	15	S	1a	3.88	.
13	S	1a	16	S	1a	3.14	.
14	S	1a	15	S	1a	3.15	.
14	S	1a	16	S	1a	3.92	.
15	S	1a	16	S	1a	3.59	.

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-802

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)

10.7010

b (Å)

4.2870

c (Å)

5.0700

α (deg.)

76.107

β (deg.)

92.658

γ (deg.)

92.100

Volume (Å3)

225.462

Density (g/cm3)

6.017

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-83.7 meV/atom

Formation energy above hull

205.8 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

23.94 μB/cell

Averaged magnetic moment

1.50 μB/atom

Magnetic polarization, Js = μ0Ms

1.24 T (= 986.8 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

0.87 MJ/m3 (= 1.23 meV/cell)

Magnetic anisotropy constant, Kb-c

0.68 MJ/m3 (= 0.96 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.19 MJ/m3 (= -0.26 meV/cell)

Fe₃Co₃S₂

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

Fe₃Co₃S₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Fe₃Co₃S₂

23.94 μ_B/cell

1.50 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.24 T (= 986.8 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

0.87 MJ/m³ (= 1.23 meV/cell)

Magnetic anisotropy constant, K^b-c

0.68 MJ/m³ (= 0.96 meV/cell)

Magnetic anisotropy constant, K^b-a

-0.19 MJ/m³ (= -0.26 meV/cell)