Material:

Fe3Co3S2

ID:

MMD-786

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

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)

5.3240

b (Å)

6.9960

c (Å)

4.9420

α (deg.)

90.177

β (deg.)

90.015

γ (deg.)

90.592

Volume (Å3)

184.062

Density (g/cm3)

7.370

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-94.3 meV/atom

Formation energy above hull

195.1 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

21.39 μB/cell

Averaged magnetic moment

1.34 μB/atom

Magnetic polarization, Js = μ0Ms

1.35 T (= 1074.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.58 MJ/m3 (= 0.67 meV/cell)

Magnetic anisotropy constant, Kb-c

0.41 MJ/m3 (= 0.47 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.18 MJ/m3 (= -0.20 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.62

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 S 1a 0.947790 0.997480 0.032490 0.01 . .
2 S 1a 0.107000 0.498380 0.725650 0.02 . .
3 S 1a 0.452240 0.504120 0.226940 0.02 . .
4 S 1a 0.617150 0.998840 0.540030 0.02 . .
5 Co 1a 0.934330 0.805300 0.653160 1.26 . .
6 Co 1a 0.628170 0.803830 0.156490 1.21 . .
7 Co 1a 0.931240 0.195040 0.652880 1.19 . .
8 Co 1a 0.324680 0.002170 0.853700 1.31 . .
9 Co 1a 0.736470 0.498480 0.907490 1.27 . .
10 Co 1a 0.824680 0.501430 0.408990 1.26 . .
11 Fe 1a 0.123600 0.696460 0.119270 2.35 . .
12 Fe 1a 0.439960 0.696450 0.628170 2.39 . .
13 Fe 1a 0.123040 0.302300 0.121860 2.34 . .
14 Fe 1a 0.633190 0.196780 0.150100 2.30 . .
15 Fe 1a 0.436420 0.303750 0.618610 2.39 . .
16 Fe 1a 0.239480 0.999280 0.352200 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 1a 3.90 .
1 S 1a 3 S 1a 4.43 .
1 S 1a 4 S 1a 3.00 .
1 S 1a 5 Co 1a 2.30 .
1 S 1a 6 Co 1a 2.25 .
1 S 1a 7 Co 1a 2.34 .
1 S 1a 8 Co 1a 2.19 .
1 S 1a 9 Co 1a 3.71 .
1 S 1a 10 Co 1a 3.99 .
1 S 1a 11 Fe 1a 2.35 .
1 S 1a 12 Fe 1a 3.92 .
1 S 1a 13 Fe 1a 2.36 .
1 S 1a 14 Fe 1a 2.27 .
1 S 1a 15 Fe 1a 3.93 .
1 S 1a 16 Fe 1a 2.22 .
2 S 1a 3 S 1a 3.08 .
2 S 1a 4 S 1a 4.43 .
2 S 1a 5 Co 1a 2.37 .
2 S 1a 6 Co 1a 3.96 .
2 S 1a 7 Co 1a 2.34 .
2 S 1a 8 Co 1a 3.73 .
2 S 1a 9 Co 1a 2.17 .
2 S 1a 10 Co 1a 2.17 .
2 S 1a 11 Fe 1a 2.39 .
2 S 1a 12 Fe 1a 2.29 .
2 S 1a 13 Fe 1a 2.40 .
2 S 1a 14 Fe 1a 3.89 .
2 S 1a 15 Fe 1a 2.29 .
2 S 1a 16 Fe 1a 4.01 .
3 S 1a 4 S 1a 3.88 .
3 S 1a 5 Co 1a 3.91 .
3 S 1a 6 Co 1a 2.31 .
3 S 1a 7 Co 1a 3.97 .
3 S 1a 8 Co 1a 4.01 .
3 S 1a 9 Co 1a 2.19 .
3 S 1a 10 Co 1a 2.18 .
3 S 1a 11 Fe 1a 2.28 .
3 S 1a 12 Fe 1a 2.39 .
3 S 1a 13 Fe 1a 2.30 .
3 S 1a 14 Fe 1a 2.39 .
3 S 1a 15 Fe 1a 2.39 .
3 S 1a 16 Fe 1a 3.71 .
4 S 1a 5 Co 1a 2.25 .
4 S 1a 6 Co 1a 2.33 .
4 S 1a 7 Co 1a 2.22 .
4 S 1a 8 Co 1a 2.20 .
4 S 1a 9 Co 1a 3.98 .
4 S 1a 10 Co 1a 3.72 .
4 S 1a 11 Fe 1a 3.94 .
4 S 1a 12 Fe 1a 2.35 .
4 S 1a 13 Fe 1a 3.98 .
4 S 1a 14 Fe 1a 2.38 .
4 S 1a 15 Fe 1a 2.38 .
4 S 1a 16 Fe 1a 2.21 .
5 Co 1a 6 Co 1a 2.95 .
5 Co 1a 7 Co 1a 2.73 .
5 Co 1a 8 Co 1a 2.67 .
5 Co 1a 9 Co 1a 2.70 .
5 Co 1a 10 Co 1a 2.50 .
5 Co 1a 11 Fe 1a 2.63 .
5 Co 1a 12 Fe 1a 2.74 .
5 Co 1a 13 Fe 1a 4.28 .
5 Co 1a 14 Fe 1a 4.02 .
5 Co 1a 15 Fe 1a 4.38 .
5 Co 1a 16 Fe 1a 2.58 .
6 Co 1a 7 Co 1a 4.00 .
6 Co 1a 8 Co 1a 2.61 .
6 Co 1a 9 Co 1a 2.53 .
6 Co 1a 10 Co 1a 2.68 .
6 Co 1a 11 Fe 1a 2.76 .
6 Co 1a 12 Fe 1a 2.65 .
6 Co 1a 13 Fe 1a 4.35 .
6 Co 1a 14 Fe 1a 2.75 .
6 Co 1a 15 Fe 1a 4.30 .
6 Co 1a 16 Fe 1a 2.67 .
7 Co 1a 8 Co 1a 2.69 .
7 Co 1a 9 Co 1a 2.68 .
7 Co 1a 10 Co 1a 2.53 .
7 Co 1a 11 Fe 1a 4.31 .
7 Co 1a 12 Fe 1a 4.34 .
7 Co 1a 13 Fe 1a 2.64 .
7 Co 1a 14 Fe 1a 2.93 .
7 Co 1a 15 Fe 1a 2.75 .
7 Co 1a 16 Fe 1a 2.61 .
8 Co 1a 9 Co 1a 4.10 .
8 Co 1a 10 Co 1a 4.89 .
8 Co 1a 11 Fe 1a 2.72 .
8 Co 1a 12 Fe 1a 2.49 .
8 Co 1a 13 Fe 1a 2.71 .
8 Co 1a 14 Fe 1a 2.58 .
8 Co 1a 15 Fe 1a 2.48 .
8 Co 1a 16 Fe 1a 2.51 .
9 Co 1a 10 Co 1a 2.51 .
9 Co 1a 11 Fe 1a 2.68 .
9 Co 1a 12 Fe 1a 2.52 .
9 Co 1a 13 Fe 1a 2.70 .
9 Co 1a 14 Fe 1a 2.49 .
9 Co 1a 15 Fe 1a 2.53 .
9 Co 1a 16 Fe 1a 4.89 .
10 Co 1a 11 Fe 1a 2.53 .
10 Co 1a 12 Fe 1a 2.70 .
10 Co 1a 13 Fe 1a 2.55 .
10 Co 1a 14 Fe 1a 2.68 .
10 Co 1a 15 Fe 1a 2.69 .
10 Co 1a 16 Fe 1a 4.12 .
11 Fe 1a 12 Fe 1a 2.95 .
11 Fe 1a 13 Fe 1a 2.76 .
11 Fe 1a 14 Fe 1a 4.34 .
11 Fe 1a 15 Fe 1a 4.06 .
11 Fe 1a 16 Fe 1a 2.48 .
12 Fe 1a 13 Fe 1a 4.04 .
12 Fe 1a 14 Fe 1a 4.34 .
12 Fe 1a 15 Fe 1a 2.75 .
12 Fe 1a 16 Fe 1a 2.75 .
13 Fe 1a 14 Fe 1a 2.71 .
13 Fe 1a 15 Fe 1a 2.97 .
13 Fe 1a 16 Fe 1a 2.49 .
14 Fe 1a 15 Fe 1a 2.65 .
14 Fe 1a 16 Fe 1a 2.69 .
15 Fe 1a 16 Fe 1a 2.70 .
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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