Material:

Fe3Co3S2

ID:

MMD-784

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

11

Hermann-Mauguin

P2_1/m

Hall

-P 2yb

Point group

2/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

6

Structure search

AGA search

Lattice parameters:

a (Å)

4.9430

b (Å)

6.9980

c (Å)

5.3000

α (deg.)

90.000

β (deg.)

89.075

γ (deg.)

90.000

Volume (Å3)

183.309

Density (g/cm3)

7.400

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-82.2 meV/atom

Formation energy above hull

207.2 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

20.58 μB/cell

Averaged magnetic moment

1.29 μB/atom

Magnetic polarization, Js = μ0Ms

1.31 T (= 1042.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.12 MJ/m3 (= -0.14 meV/cell)

Magnetic anisotropy constant, Kb-c

0.73 MJ/m3 (= 0.84 meV/cell)

Magnetic anisotropy constant, Kb-a

0.85 MJ/m3 (= 0.97 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.29

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 S 2e 0.848190 0.250000 0.085710 0.01 . .
2 S 2e 0.151810 0.750000 0.914290 0.01 . .
3 S 2e 0.349440 0.250000 0.422130 0.01 . .
4 S 2e 0.650560 0.750000 0.577870 0.01 . .
5 Co 4f 0.732370 0.057170 0.401230 1.22 . .
6 Co 4f 0.267630 0.942830 0.598770 1.22 . .
7 Co 4f 0.267630 0.557170 0.598770 1.22 . .
8 Co 4f 0.732370 0.442830 0.401230 1.22 . .
9 Co 2e 0.028070 0.250000 0.705490 1.27 . .
10 Co 2e 0.971930 0.750000 0.294510 1.27 . .
11 Fe 4f 0.769670 0.947930 0.897690 2.23 . .
12 Fe 4f 0.230330 0.052070 0.102310 2.23 . .
13 Fe 4f 0.230330 0.447930 0.102310 2.23 . .
14 Fe 4f 0.769670 0.552070 0.897690 2.23 . .
15 Fe 2e 0.528350 0.250000 0.797950 2.14 . .
16 Fe 2e 0.471650 0.750000 0.202050 2.14 . .
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 2e 2 S 2e 3.91 .
1 S 2e 3 S 2e 3.02 .
1 S 2e 4 S 2e 4.46 .
1 S 2e 5 Co 4f 2.22 .
1 S 2e 6 Co 4f 3.93 .
1 S 2e 7 Co 4f 3.93 .
1 S 2e 8 Co 4f 2.22 .
1 S 2e 9 Co 2e 2.19 .
1 S 2e 10 Co 2e 3.72 .
1 S 2e 11 Fe 4f 2.37 .
1 S 2e 12 Fe 4f 2.35 .
1 S 2e 13 Fe 4f 2.35 .
1 S 2e 14 Fe 4f 2.37 .
1 S 2e 15 Fe 2e 2.21 .
1 S 2e 16 Fe 2e 4.01 .
2 S 2e 3 S 2e 4.46 .
2 S 2e 4 S 2e 3.02 .
2 S 2e 5 Co 4f 3.93 .
2 S 2e 6 Co 4f 2.22 .
2 S 2e 7 Co 4f 2.22 .
2 S 2e 8 Co 4f 3.93 .
2 S 2e 9 Co 2e 3.72 .
2 S 2e 10 Co 2e 2.19 .
2 S 2e 11 Fe 4f 2.35 .
2 S 2e 12 Fe 4f 2.37 .
2 S 2e 13 Fe 4f 2.37 .
2 S 2e 14 Fe 4f 2.35 .
2 S 2e 15 Fe 2e 4.01 .
2 S 2e 16 Fe 2e 2.21 .
3 S 2e 4 S 2e 3.90 .
3 S 2e 5 Co 4f 2.33 .
3 S 2e 6 Co 4f 2.38 .
3 S 2e 7 Co 4f 2.38 .
3 S 2e 8 Co 4f 2.33 .
3 S 2e 9 Co 2e 2.17 .
3 S 2e 10 Co 2e 4.03 .
3 S 2e 11 Fe 4f 3.91 .
3 S 2e 12 Fe 4f 2.27 .
3 S 2e 13 Fe 4f 2.27 .
3 S 2e 14 Fe 4f 3.91 .
3 S 2e 15 Fe 2e 2.19 .
3 S 2e 16 Fe 2e 3.73 .
4 S 2e 5 Co 4f 2.38 .
4 S 2e 6 Co 4f 2.33 .
4 S 2e 7 Co 4f 2.33 .
4 S 2e 8 Co 4f 2.38 .
4 S 2e 9 Co 2e 4.03 .
4 S 2e 10 Co 2e 2.17 .
4 S 2e 11 Fe 4f 2.27 .
4 S 2e 12 Fe 4f 3.91 .
4 S 2e 13 Fe 4f 3.91 .
4 S 2e 14 Fe 4f 2.27 .
4 S 2e 15 Fe 2e 3.73 .
4 S 2e 16 Fe 2e 2.19 .
5 Co 4f 6 Co 4f 2.63 .
5 Co 4f 7 Co 4f 4.31 .
5 Co 4f 8 Co 4f 2.70 .
5 Co 4f 9 Co 2e 2.58 .
5 Co 4f 10 Co 2e 2.51 .
5 Co 4f 11 Fe 4f 2.75 .
5 Co 4f 12 Fe 4f 2.91 .
5 Co 4f 13 Fe 4f 3.99 .
5 Co 4f 14 Fe 4f 4.36 .
5 Co 4f 15 Fe 2e 2.68 .
5 Co 4f 16 Fe 2e 2.73 .
6 Co 4f 7 Co 4f 2.70 .
6 Co 4f 8 Co 4f 4.31 .
6 Co 4f 9 Co 2e 2.51 .
6 Co 4f 10 Co 2e 2.58 .
6 Co 4f 11 Fe 4f 2.91 .
6 Co 4f 12 Fe 4f 2.75 .
6 Co 4f 13 Fe 4f 4.36 .
6 Co 4f 14 Fe 4f 3.99 .
6 Co 4f 15 Fe 2e 2.73 .
6 Co 4f 16 Fe 2e 2.68 .
7 Co 4f 8 Co 4f 2.63 .
7 Co 4f 9 Co 2e 2.51 .
7 Co 4f 10 Co 2e 2.58 .
7 Co 4f 11 Fe 4f 3.99 .
7 Co 4f 12 Fe 4f 4.36 .
7 Co 4f 13 Fe 4f 2.75 .
7 Co 4f 14 Fe 4f 2.91 .
7 Co 4f 15 Fe 2e 2.73 .
7 Co 4f 16 Fe 2e 2.68 .
8 Co 4f 9 Co 2e 2.58 .
8 Co 4f 10 Co 2e 2.51 .
8 Co 4f 11 Fe 4f 4.36 .
8 Co 4f 12 Fe 4f 3.99 .
8 Co 4f 13 Fe 4f 2.91 .
8 Co 4f 14 Fe 4f 2.75 .
8 Co 4f 15 Fe 2e 2.68 .
8 Co 4f 16 Fe 2e 2.73 .
9 Co 2e 10 Co 2e 4.13 .
9 Co 2e 11 Fe 4f 2.66 .
9 Co 2e 12 Fe 4f 2.72 .
9 Co 2e 13 Fe 4f 2.72 .
9 Co 2e 14 Fe 4f 2.66 .
9 Co 2e 15 Fe 2e 2.51 .
9 Co 2e 16 Fe 2e 4.90 .
10 Co 2e 11 Fe 4f 2.72 .
10 Co 2e 12 Fe 4f 2.66 .
10 Co 2e 13 Fe 4f 2.66 .
10 Co 2e 14 Fe 4f 2.72 .
10 Co 2e 15 Fe 2e 4.90 .
10 Co 2e 16 Fe 2e 2.51 .
11 Fe 4f 12 Fe 4f 2.64 .
11 Fe 4f 13 Fe 4f 4.32 .
11 Fe 4f 14 Fe 4f 2.77 .
11 Fe 4f 15 Fe 2e 2.49 .
11 Fe 4f 16 Fe 2e 2.57 .
12 Fe 4f 13 Fe 4f 2.77 .
12 Fe 4f 14 Fe 4f 4.32 .
12 Fe 4f 15 Fe 2e 2.57 .
12 Fe 4f 16 Fe 2e 2.49 .
13 Fe 4f 14 Fe 4f 2.64 .
13 Fe 4f 15 Fe 2e 2.57 .
13 Fe 4f 16 Fe 2e 2.49 .
14 Fe 4f 15 Fe 2e 2.49 .
14 Fe 4f 16 Fe 2e 2.57 .
15 Fe 2e 16 Fe 2e 4.11 .
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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