Material:

Fe3Co3S2

ID:

MMD-800

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

16

Structure search

AGA search

Lattice parameters:

a (Å)

9.6600

b (Å)

3.5550

c (Å)

5.9310

α (deg.)

90.000

β (deg.)

81.223

γ (deg.)

90.000

Volume (Å3)

201.293

Density (g/cm3)

6.739

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-101.5 meV/atom

Formation energy above hull

188.0 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

21.91 μB/cell

Averaged magnetic moment

1.37 μB/atom

Magnetic polarization, Js = μ0Ms

1.27 T (= 1010.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.33 MJ/m3 (= 0.42 meV/cell)

Magnetic anisotropy constant, Kb-c

0.96 MJ/m3 (= 1.21 meV/cell)

Magnetic anisotropy constant, Kb-a

0.63 MJ/m3 (= 0.79 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.51

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 1a 0.005210 0.000000 0.019370 2.44 . .
2 Fe 1a 0.892340 0.000000 0.660660 2.25 . .
3 Fe 1b 0.930520 0.500000 0.341680 2.58 . .
4 Fe 1a 0.612350 0.000000 0.884920 2.33 . .
5 Fe 1b 0.292410 0.500000 0.442120 2.61 . .
6 Fe 1a 0.330410 0.000000 0.116410 2.32 . .
7 Co 1a 0.113340 0.000000 0.392590 1.83 . .
8 Co 1b 0.826060 0.500000 0.958530 0.36 . .
9 Co 1b 0.165750 0.500000 0.068840 1.62 . .
10 Co 1b 0.060910 0.500000 0.704830 1.62 . .
11 Co 1b 0.397880 0.500000 0.822040 0.46 . .
12 Co 1a 0.223700 0.000000 0.757830 1.49 . .
13 S 1b 0.484430 0.500000 0.140930 0.02 . .
14 S 1b 0.737930 0.500000 0.642350 0.01 . .
15 S 1a 0.768480 0.000000 0.168490 0.01 . .
16 S 1a 0.455570 0.000000 0.614760 0.02 . .
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 Fe 1a 2 Fe 1a 2.53 .
1 Fe 1a 3 Fe 1b 2.63 .
1 Fe 1a 4 Fe 1a 4.00 .
1 Fe 1a 5 Fe 1b 4.39 .
1 Fe 1a 6 Fe 1a 3.28 .
1 Fe 1a 7 Co 1a 2.59 .
1 Fe 1a 8 Co 1b 2.54 .
1 Fe 1a 9 Co 1b 2.41 .
1 Fe 1a 10 Co 1b 2.57 .
1 Fe 1a 11 Co 1b 4.19 .
1 Fe 1a 12 Co 1a 2.42 .
1 Fe 1a 13 S 1b 5.11 .
1 Fe 1a 14 S 1b 4.07 .
1 Fe 1a 15 S 1a 2.32 .
1 Fe 1a 16 S 1a 4.64 .
2 Fe 1a 3 Fe 1b 2.58 .
2 Fe 1a 4 Fe 1a 2.83 .
2 Fe 1a 5 Fe 1b 4.27 .
2 Fe 1a 6 Fe 1a 4.92 .
2 Fe 1a 7 Co 1a 2.46 .
2 Fe 1a 8 Co 1b 2.52 .
2 Fe 1a 9 Co 1b 4.24 .
2 Fe 1a 10 Co 1b 2.45 .
2 Fe 1a 11 Co 1b 5.05 .
2 Fe 1a 12 Co 1a 3.34 .
2 Fe 1a 13 S 1b 4.83 .
2 Fe 1a 14 S 1b 2.33 .
2 Fe 1a 15 S 1a 3.07 .
2 Fe 1a 16 S 1a 4.27 .
3 Fe 1b 4 Fe 1a 4.47 .
3 Fe 1b 5 Fe 1b 3.63 .
3 Fe 1b 6 Fe 1a 4.28 .
3 Fe 1b 7 Co 1a 2.56 .
3 Fe 1b 8 Co 1b 2.62 .
3 Fe 1b 9 Co 1b 2.58 .
3 Fe 1b 10 Co 1b 2.66 .
3 Fe 1b 11 Co 1b 5.06 .
3 Fe 1b 12 Co 1a 4.41 .
3 Fe 1b 13 S 1b 4.64 .
3 Fe 1b 14 S 1b 2.37 .
3 Fe 1b 15 S 1a 2.67 .
3 Fe 1b 16 S 1a 4.96 .
4 Fe 1a 5 Fe 1b 4.53 .
4 Fe 1a 6 Fe 1a 2.86 .
4 Fe 1a 7 Co 1a 5.26 .
4 Fe 1a 8 Co 1b 2.81 .
4 Fe 1a 9 Co 1b 4.64 .
4 Fe 1a 10 Co 1b 4.65 .
4 Fe 1a 11 Co 1b 2.80 .
4 Fe 1a 12 Co 1a 3.94 .
4 Fe 1a 13 S 1b 2.53 .
4 Fe 1a 14 S 1b 2.48 .
4 Fe 1a 15 S 1a 2.42 .
4 Fe 1a 16 S 1a 2.37 .
5 Fe 1b 6 Fe 1a 2.61 .
5 Fe 1b 7 Co 1a 2.53 .
5 Fe 1b 8 Co 1b 5.05 .
5 Fe 1b 9 Co 1b 2.69 .
5 Fe 1b 10 Co 1b 2.52 .
5 Fe 1b 11 Co 1b 2.61 .
5 Fe 1b 12 Co 1a 2.59 .
5 Fe 1b 13 S 1b 2.37 .
5 Fe 1b 14 S 1b 4.64 .
5 Fe 1b 15 S 1a 4.97 .
5 Fe 1b 16 S 1a 2.68 .
6 Fe 1a 7 Co 1a 2.46 .
6 Fe 1a 8 Co 1b 5.06 .
6 Fe 1a 9 Co 1b 2.43 .
6 Fe 1a 10 Co 1b 4.22 .
6 Fe 1a 11 Co 1b 2.51 .
6 Fe 1a 12 Co 1a 2.50 .
6 Fe 1a 13 S 1b 2.34 .
6 Fe 1a 14 S 1b 4.81 .
6 Fe 1a 15 S 1a 4.29 .
6 Fe 1a 16 S 1a 3.04 .
7 Co 1a 8 Co 1b 4.39 .
7 Co 1a 9 Co 1b 2.61 .
7 Co 1a 10 Co 1b 2.56 .
7 Co 1a 11 Co 1b 4.40 .
7 Co 1a 12 Co 1a 2.56 .
7 Co 1a 13 S 1b 4.07 .
7 Co 1a 14 S 1b 4.11 .
7 Co 1a 15 S 1a 3.77 .
7 Co 1a 16 S 1a 3.74 .
8 Co 1b 9 Co 1b 3.44 .
8 Co 1b 10 Co 1b 2.52 .
8 Co 1b 11 Co 1b 4.33 .
8 Co 1b 12 Co 1a 4.24 .
8 Co 1b 13 S 1b 3.31 .
8 Co 1b 14 S 1b 2.17 .
8 Co 1b 15 S 1a 2.19 .
8 Co 1b 16 S 1a 4.73 .
9 Co 1b 10 Co 1b 2.52 .
9 Co 1b 11 Co 1b 2.48 .
9 Co 1b 12 Co 1a 2.56 .
9 Co 1b 13 S 1b 3.17 .
9 Co 1b 14 S 1b 4.94 .
9 Co 1b 15 S 1a 4.19 .
9 Co 1b 16 S 1a 3.99 .
10 Co 1b 11 Co 1b 3.43 .
10 Co 1b 12 Co 1a 2.43 .
10 Co 1b 13 S 1b 4.87 .
10 Co 1b 14 S 1b 3.20 .
10 Co 1b 15 S 1a 4.04 .
10 Co 1b 16 S 1a 4.17 .
11 Co 1b 12 Co 1a 2.52 .
11 Co 1b 13 S 1b 2.18 .
11 Co 1b 14 S 1b 3.30 .
11 Co 1b 15 S 1a 4.74 .
11 Co 1b 16 S 1a 2.18 .
12 Co 1a 13 S 1b 4.05 .
12 Co 1a 14 S 1b 5.16 .
12 Co 1a 15 S 1a 4.69 .
12 Co 1a 16 S 1a 2.27 .
13 S 1b 14 S 1b 3.54 .
13 S 1b 15 S 1a 3.29 .
13 S 1b 16 S 1a 3.30 .
14 S 1b 15 S 1a 3.30 .
14 S 1b 16 S 1a 3.28 .
15 S 1a 16 S 1a 3.70 .
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) = (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)

References:

References

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