Material:

Fe3Co3S2

ID:

MMD-783

Explore database:

Compounds with the same formula: Fe3Co3S2 (10 entries found)
Compounds with the same elements: Fe-Co-S (34 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

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

12

Structure search

AGA search

Lattice parameters:

a (Å)

4.9360

b (Å)

7.0210

c (Å)

5.2920

α (deg.)

90.000

β (deg.)

89.486

γ (deg.)

90.000

Volume (Å3)

183.390

Density (g/cm3)

7.397

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-84.5 meV/atom

Formation energy above hull

205.0 meV/atom

Phase diagram:

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

20.82 μB/cell

Averaged magnetic moment

1.30 μB/atom

Magnetic polarization, Js = μ0Ms

1.32 T (= 1050.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.16 MJ/m3 (= -0.19 meV/cell)

Magnetic anisotropy constant, Kb-c

0.56 MJ/m3 (= 0.64 meV/cell)

Magnetic anisotropy constant, Kb-a

0.72 MJ/m3 (= 0.83 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.34

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 S 1a 0.036020 0.000000 0.045930 0.01 . .
2 S 1b 0.739390 0.500000 0.891220 0.01 . .
3 S 1a 0.532420 0.000000 0.381180 0.01 . .
4 S 1b 0.228570 0.500000 0.554090 0.02 . .
5 Co 2c 0.119490 0.306570 0.870420 1.21 . .
6 Co 2c 0.119490 0.693430 0.870420 1.21 . .
7 Co 2c 0.653130 0.194270 0.067470 1.23 . .
8 Co 2c 0.653130 0.805730 0.067470 1.23 . .
9 Co 1b 0.910060 0.500000 0.266780 1.27 . .
10 Co 1a 0.356630 0.000000 0.763360 1.27 . .
11 Fe 2c 0.149130 0.197980 0.368560 2.24 . .
12 Fe 2c 0.149130 0.802020 0.368560 2.24 . .
13 Fe 2c 0.616160 0.301350 0.571180 2.30 . .
14 Fe 2c 0.616160 0.698650 0.571180 2.30 . .
15 Fe 1a 0.856380 0.000000 0.669630 2.14 . .
16 Fe 1b 0.412720 0.500000 0.172910 2.18 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 S 1a 2 S 1b 3.89 .
1 S 1a 3 S 1a 3.04 .
1 S 1a 4 S 1b 4.47 .
1 S 1a 5 Co 2c 2.38 .
1 S 1a 6 Co 2c 2.38 .
1 S 1a 7 Co 2c 2.33 .
1 S 1a 8 Co 2c 2.33 .
1 S 1a 9 Co 1b 3.75 .
1 S 1a 10 Co 1a 2.17 .
1 S 1a 11 Fe 2c 2.28 .
1 S 1a 12 Fe 2c 2.28 .
1 S 1a 13 Fe 2c 3.90 .
1 S 1a 14 Fe 2c 3.90 .
1 S 1a 15 Fe 1a 2.19 .
1 S 1a 16 Fe 1b 4.03 .
2 S 1b 3 S 1a 4.48 .
2 S 1b 4 S 1b 2.99 .
2 S 1b 5 Co 2c 2.32 .
2 S 1b 6 Co 2c 2.32 .
2 S 1b 7 Co 2c 2.38 .
2 S 1b 8 Co 2c 2.38 .
2 S 1b 9 Co 1b 2.17 .
2 S 1b 10 Co 1a 4.05 .
2 S 1b 11 Fe 2c 3.88 .
2 S 1b 12 Fe 2c 3.88 .
2 S 1b 13 Fe 2c 2.28 .
2 S 1b 14 Fe 2c 2.28 .
2 S 1b 15 Fe 1a 3.74 .
2 S 1b 16 Fe 1b 2.19 .
3 S 1a 4 S 1b 3.92 .
3 S 1a 5 Co 2c 3.92 .
3 S 1a 6 Co 2c 3.92 .
3 S 1a 7 Co 2c 2.23 .
3 S 1a 8 Co 2c 2.23 .
3 S 1a 9 Co 1b 4.02 .
3 S 1a 10 Co 1a 2.19 .
3 S 1a 11 Fe 2c 2.35 .
3 S 1a 12 Fe 2c 2.35 .
3 S 1a 13 Fe 2c 2.38 .
3 S 1a 14 Fe 2c 2.38 .
3 S 1a 15 Fe 1a 2.22 .
3 S 1a 16 Fe 1b 3.73 .
4 S 1b 5 Co 2c 2.22 .
4 S 1b 6 Co 2c 2.22 .
4 S 1b 7 Co 2c 3.94 .
4 S 1b 8 Co 2c 3.94 .
4 S 1b 9 Co 1b 2.20 .
4 S 1b 10 Co 1a 3.74 .
4 S 1b 11 Fe 2c 2.37 .
4 S 1b 12 Fe 2c 2.37 .
4 S 1b 13 Fe 2c 2.37 .
4 S 1b 14 Fe 2c 2.37 .
4 S 1b 15 Fe 1a 4.01 .
4 S 1b 16 Fe 1b 2.21 .
5 Co 2c 6 Co 2c 2.72 .
5 Co 2c 7 Co 2c 2.64 .
5 Co 2c 8 Co 2c 4.32 .
5 Co 2c 9 Co 1b 2.70 .
5 Co 2c 10 Co 1a 2.51 .
5 Co 2c 11 Fe 2c 2.75 .
5 Co 2c 12 Fe 2c 4.37 .
5 Co 2c 13 Fe 2c 2.91 .
5 Co 2c 14 Fe 2c 4.00 .
5 Co 2c 15 Fe 1a 2.73 .
5 Co 2c 16 Fe 1b 2.56 .
6 Co 2c 7 Co 2c 4.32 .
6 Co 2c 8 Co 2c 2.64 .
6 Co 2c 9 Co 1b 2.70 .
6 Co 2c 10 Co 1a 2.51 .
6 Co 2c 11 Fe 2c 4.37 .
6 Co 2c 12 Fe 2c 2.75 .
6 Co 2c 13 Fe 2c 4.00 .
6 Co 2c 14 Fe 2c 2.91 .
6 Co 2c 15 Fe 1a 2.73 .
6 Co 2c 16 Fe 1b 2.56 .
7 Co 2c 8 Co 2c 2.73 .
7 Co 2c 9 Co 1b 2.71 .
7 Co 2c 10 Co 1a 2.58 .
7 Co 2c 11 Fe 2c 2.93 .
7 Co 2c 12 Fe 2c 4.02 .
7 Co 2c 13 Fe 2c 2.74 .
7 Co 2c 14 Fe 2c 4.36 .
7 Co 2c 15 Fe 1a 2.69 .
7 Co 2c 16 Fe 1b 2.51 .
8 Co 2c 9 Co 1b 2.71 .
8 Co 2c 10 Co 1a 2.58 .
8 Co 2c 11 Fe 2c 4.02 .
8 Co 2c 12 Fe 2c 2.93 .
8 Co 2c 13 Fe 2c 4.36 .
8 Co 2c 14 Fe 2c 2.74 .
8 Co 2c 15 Fe 1a 2.69 .
8 Co 2c 16 Fe 1b 2.51 .
9 Co 1b 10 Co 1a 4.92 .
9 Co 1b 11 Fe 2c 2.49 .
9 Co 1b 12 Fe 2c 2.49 .
9 Co 1b 13 Fe 2c 2.57 .
9 Co 1b 14 Fe 2c 2.57 .
9 Co 1b 15 Fe 1a 4.11 .
9 Co 1b 16 Fe 1b 2.51 .
10 Co 1a 11 Fe 2c 2.72 .
10 Co 1a 12 Fe 2c 2.72 .
10 Co 1a 13 Fe 2c 2.67 .
10 Co 1a 14 Fe 2c 2.67 .
10 Co 1a 15 Fe 1a 2.51 .
10 Co 1a 16 Fe 1b 4.14 .
11 Fe 2c 12 Fe 2c 2.78 .
11 Fe 2c 13 Fe 2c 2.65 .
11 Fe 2c 14 Fe 2c 4.34 .
11 Fe 2c 15 Fe 1a 2.55 .
11 Fe 2c 16 Fe 1b 2.69 .
12 Fe 2c 13 Fe 2c 4.34 .
12 Fe 2c 14 Fe 2c 2.65 .
12 Fe 2c 15 Fe 1a 2.55 .
12 Fe 2c 16 Fe 1b 2.69 .
13 Fe 2c 14 Fe 2c 2.79 .
13 Fe 2c 15 Fe 1a 2.48 .
13 Fe 2c 16 Fe 1b 2.73 .
14 Fe 2c 15 Fe 1a 2.48 .
14 Fe 2c 16 Fe 1b 2.73 .
15 Fe 1a 16 Fe 1b 4.91 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (10, 8, 10) 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)

References:

References

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