Material:

Fe3Co3S2

ID:

MMD-801

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

2

Hermann-Mauguin

P-1

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

8

Structure search

AGA search

Lattice parameters:

a (Å)

3.5020

b (Å)

9.9980

c (Å)

6.7720

α (deg.)

77.650

β (deg.)

104.958

γ (deg.)

89.558

Volume (Å3)

223.275

Density (g/cm3)

6.076

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-103.1 meV/atom

Formation energy above hull

186.4 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

23.12 μB/cell

Averaged magnetic moment

1.45 μB/atom

Magnetic polarization, Js = μ0Ms

1.21 T (= 962.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.25 MJ/m3 (= 0.34 meV/cell)

Magnetic anisotropy constant, Kb-c

0.44 MJ/m3 (= 0.61 meV/cell)

Magnetic anisotropy constant, Kb-a

0.19 MJ/m3 (= 0.27 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.46

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2i 0.990800 0.223380 0.969200 1.88 . .
2 Fe 2i 0.009200 0.776620 0.030800 1.88 . .
3 Fe 2i 0.359690 0.333260 0.712050 2.03 . .
4 Fe 2i 0.640310 0.666740 0.287950 2.03 . .
5 Fe 2i 0.823350 0.738850 0.657340 2.69 . .
6 Fe 2i 0.176650 0.261150 0.342660 2.69 . .
7 Co 2i 0.460090 0.622580 0.925610 1.61 . .
8 Co 2i 0.539910 0.377420 0.074390 1.61 . .
9 Co 2i 0.724430 0.426290 0.445740 1.49 . .
10 Co 2i 0.275570 0.573710 0.554260 1.49 . .
11 Co 2i 0.908490 0.483470 0.816270 1.73 . .
12 Co 2i 0.091510 0.516530 0.183730 1.73 . .
13 S 2i 0.824070 0.203110 0.634920 -0.01 . .
14 S 2i 0.175930 0.796890 0.365080 -0.01 . .
15 S 2i 0.404650 0.859600 0.824770 0.04 . .
16 S 2i 0.595350 0.140400 0.175230 0.04 . .
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 2i 2 Fe 2i 4.39 .
1 Fe 2i 3 Fe 2i 2.50 .
1 Fe 2i 4 Fe 2i 5.54 .
1 Fe 2i 5 Fe 2i 5.10 .
1 Fe 2i 6 Fe 2i 2.55 .
1 Fe 2i 7 Co 2i 4.31 .
1 Fe 2i 8 Co 2i 2.53 .
1 Fe 2i 9 Co 2i 3.57 .
1 Fe 2i 10 Co 2i 4.30 .
1 Fe 2i 11 Co 2i 2.57 .
1 Fe 2i 12 Co 2i 3.52 .
1 Fe 2i 13 S 2i 2.24 .
1 Fe 2i 14 S 2i 4.47 .
1 Fe 2i 15 S 2i 4.30 .
1 Fe 2i 16 S 2i 2.25 .
2 Fe 2i 3 Fe 2i 5.54 .
2 Fe 2i 4 Fe 2i 2.50 .
2 Fe 2i 5 Fe 2i 2.55 .
2 Fe 2i 6 Fe 2i 5.10 .
2 Fe 2i 7 Co 2i 2.53 .
2 Fe 2i 8 Co 2i 4.31 .
2 Fe 2i 9 Co 2i 4.30 .
2 Fe 2i 10 Co 2i 3.57 .
2 Fe 2i 11 Co 2i 3.52 .
2 Fe 2i 12 Co 2i 2.57 .
2 Fe 2i 13 S 2i 4.47 .
2 Fe 2i 14 S 2i 2.24 .
2 Fe 2i 15 S 2i 2.25 .
2 Fe 2i 16 S 2i 4.30 .
3 Fe 2i 4 Fe 2i 4.21 .
3 Fe 2i 5 Fe 2i 4.36 .
3 Fe 2i 6 Fe 2i 2.67 .
3 Fe 2i 7 Co 2i 3.48 .
3 Fe 2i 8 Co 2i 2.51 .
3 Fe 2i 9 Co 2i 2.50 .
3 Fe 2i 10 Co 2i 2.39 .
3 Fe 2i 11 Co 2i 2.50 .
3 Fe 2i 12 Co 2i 3.53 .
3 Fe 2i 13 S 2i 2.30 .
3 Fe 2i 14 S 2i 4.68 .
3 Fe 2i 15 S 2i 4.63 .
3 Fe 2i 16 S 2i 3.21 .
4 Fe 2i 5 Fe 2i 2.67 .
4 Fe 2i 6 Fe 2i 4.36 .
4 Fe 2i 7 Co 2i 2.51 .
4 Fe 2i 8 Co 2i 3.48 .
4 Fe 2i 9 Co 2i 2.39 .
4 Fe 2i 10 Co 2i 2.50 .
4 Fe 2i 11 Co 2i 3.53 .
4 Fe 2i 12 Co 2i 2.50 .
4 Fe 2i 13 S 2i 4.68 .
4 Fe 2i 14 S 2i 2.30 .
4 Fe 2i 15 S 2i 3.21 .
4 Fe 2i 16 S 2i 4.63 .
5 Fe 2i 6 Fe 2i 5.43 .
5 Fe 2i 7 Co 2i 2.57 .
5 Fe 2i 8 Co 2i 4.38 .
5 Fe 2i 9 Co 2i 3.69 .
5 Fe 2i 10 Co 2i 2.60 .
5 Fe 2i 11 Co 2i 2.53 .
5 Fe 2i 12 Co 2i 3.66 .
5 Fe 2i 13 S 2i 4.61 .
5 Fe 2i 14 S 2i 2.56 .
5 Fe 2i 15 S 2i 2.51 .
5 Fe 2i 16 S 2i 4.52 .
6 Fe 2i 7 Co 2i 4.38 .
6 Fe 2i 8 Co 2i 2.57 .
6 Fe 2i 9 Co 2i 2.60 .
6 Fe 2i 10 Co 2i 3.69 .
6 Fe 2i 11 Co 2i 3.66 .
6 Fe 2i 12 Co 2i 2.53 .
6 Fe 2i 13 S 2i 2.56 .
6 Fe 2i 14 S 2i 4.61 .
6 Fe 2i 15 S 2i 4.52 .
6 Fe 2i 16 S 2i 2.51 .
7 Co 2i 8 Co 2i 2.43 .
7 Co 2i 9 Co 2i 3.53 .
7 Co 2i 10 Co 2i 2.58 .
7 Co 2i 11 Co 2i 2.44 .
7 Co 2i 12 Co 2i 2.50 .
7 Co 2i 13 S 2i 5.28 .
7 Co 2i 14 S 2i 3.69 .
7 Co 2i 15 S 2i 2.31 .
7 Co 2i 16 S 2i 4.73 .
8 Co 2i 9 Co 2i 2.58 .
8 Co 2i 10 Co 2i 3.53 .
8 Co 2i 11 Co 2i 2.50 .
8 Co 2i 12 Co 2i 2.44 .
8 Co 2i 13 S 2i 3.69 .
8 Co 2i 14 S 2i 5.28 .
8 Co 2i 15 S 2i 4.73 .
8 Co 2i 16 S 2i 2.31 .
9 Co 2i 10 Co 2i 2.49 .
9 Co 2i 11 Co 2i 2.61 .
9 Co 2i 12 Co 2i 2.47 .
9 Co 2i 13 S 2i 2.30 .
9 Co 2i 14 S 2i 4.02 .
9 Co 2i 15 S 2i 5.24 .
9 Co 2i 16 S 2i 3.68 .
10 Co 2i 11 Co 2i 2.47 .
10 Co 2i 12 Co 2i 2.61 .
10 Co 2i 13 S 2i 4.02 .
10 Co 2i 14 S 2i 2.30 .
10 Co 2i 15 S 2i 3.68 .
10 Co 2i 16 S 2i 5.24 .
11 Co 2i 12 Co 2i 2.50 .
11 Co 2i 13 S 2i 3.28 .
11 Co 2i 14 S 2i 4.18 .
11 Co 2i 15 S 2i 4.16 .
11 Co 2i 16 S 2i 4.09 .
12 Co 2i 13 S 2i 4.18 .
12 Co 2i 14 S 2i 3.28 .
12 Co 2i 15 S 2i 4.09 .
12 Co 2i 16 S 2i 4.16 .
13 S 2i 14 S 2i 5.06 .
13 S 2i 15 S 2i 3.77 .
13 S 2i 16 S 2i 3.21 .
14 S 2i 15 S 2i 3.21 .
14 S 2i 16 S 2i 3.77 .
15 S 2i 16 S 2i 4.00 .
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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