Material:

FeCo5S2

ID:

MMD-774

Explore database:

Compounds with the same formula: FeCo5S2 (6 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

7

Hermann-Mauguin

Pc

Hall

P -2yc

Point group

m

Structure data:

Normalized formula

FeCo5S2

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)

6.7780

b (Å)

4.7490

c (Å)

5.5270

α (deg.)

90.000

β (deg.)

89.924

γ (deg.)

90.000

Volume (Å3)

177.907

Density (g/cm3)

7.740

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-22.7 meV/atom

Formation energy above hull

252.3 meV/atom

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: FeCo5S2

6 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

12.17 μB/cell

Averaged magnetic moment

0.76 μB/atom

Magnetic polarization, Js = μ0Ms

0.80 T (= 636.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.80 MJ/m3 (= 0.89 meV/cell)

Magnetic anisotropy constant, Kb-c

0.77 MJ/m3 (= 0.86 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.03 MJ/m3 (= -0.03 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.26

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 S 2a 0.004600 0.798020 0.007930 -0.01 . .
2 S 2a 0.004600 0.201980 0.507930 -0.01 . .
3 S 2a 0.493850 0.708210 0.760250 -0.02 . .
4 S 2a 0.493850 0.291790 0.260250 -0.02 . .
5 Co 2a 0.311400 0.589230 0.063240 0.65 . .
6 Co 2a 0.311400 0.410770 0.563240 0.65 . .
7 Co 2a 0.187730 0.908950 0.704680 0.59 . .
8 Co 2a 0.187730 0.091050 0.204680 0.59 . .
9 Co 2a 0.809700 0.900450 0.701020 0.97 . .
10 Co 2a 0.809700 0.099550 0.201020 0.97 . .
11 Co 2a 0.503020 0.128660 0.899530 0.96 . .
12 Co 2a 0.503020 0.871340 0.399530 0.96 . .
13 Co 2a 0.997130 0.376210 0.865460 1.02 . .
14 Co 2a 0.997130 0.623790 0.365460 1.02 . .
15 Fe 2a 0.692490 0.598650 0.071890 2.04 . .
16 Fe 2a 0.692490 0.401350 0.571890 2.04 . .
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 S 2a 2 S 2a 3.36 .
1 S 2a 3 S 2a 3.61 .
1 S 2a 4 S 2a 4.30 .
1 S 2a 5 Co 2a 2.32 .
1 S 2a 6 Co 2a 3.71 .
1 S 2a 7 Co 2a 2.15 .
1 S 2a 8 Co 2a 2.16 .
1 S 2a 9 Co 2a 2.21 .
1 S 2a 10 Co 2a 2.22 .
1 S 2a 11 Co 2a 3.77 .
1 S 2a 12 Co 2a 4.03 .
1 S 2a 13 Co 2a 2.15 .
1 S 2a 14 Co 2a 2.14 .
1 S 2a 15 Fe 2a 2.34 .
1 S 2a 16 Fe 2a 3.72 .
2 S 2a 3 S 2a 4.30 .
2 S 2a 4 S 2a 3.61 .
2 S 2a 5 Co 2a 3.71 .
2 S 2a 6 Co 2a 2.32 .
2 S 2a 7 Co 2a 2.16 .
2 S 2a 8 Co 2a 2.15 .
2 S 2a 9 Co 2a 2.22 .
2 S 2a 10 Co 2a 2.21 .
2 S 2a 11 Co 2a 4.03 .
2 S 2a 12 Co 2a 3.77 .
2 S 2a 13 Co 2a 2.14 .
2 S 2a 14 Co 2a 2.15 .
2 S 2a 15 Fe 2a 3.72 .
2 S 2a 16 Fe 2a 2.34 .
3 S 2a 4 S 2a 3.40 .
3 S 2a 5 Co 2a 2.16 .
3 S 2a 6 Co 2a 2.17 .
3 S 2a 7 Co 2a 2.30 .
3 S 2a 8 Co 2a 3.69 .
3 S 2a 9 Co 2a 2.35 .
3 S 2a 10 Co 2a 3.74 .
3 S 2a 11 Co 2a 2.14 .
3 S 2a 12 Co 2a 2.14 .
3 S 2a 13 Co 2a 3.76 .
3 S 2a 14 Co 2a 4.03 .
3 S 2a 15 Fe 2a 2.25 .
3 S 2a 16 Fe 2a 2.24 .
4 S 2a 5 Co 2a 2.17 .
4 S 2a 6 Co 2a 2.16 .
4 S 2a 7 Co 2a 3.69 .
4 S 2a 8 Co 2a 2.30 .
4 S 2a 9 Co 2a 3.74 .
4 S 2a 10 Co 2a 2.35 .
4 S 2a 11 Co 2a 2.14 .
4 S 2a 12 Co 2a 2.14 .
4 S 2a 13 Co 2a 4.03 .
4 S 2a 14 Co 2a 3.76 .
4 S 2a 15 Fe 2a 2.24 .
4 S 2a 16 Fe 2a 2.25 .
5 Co 2a 6 Co 2a 2.89 .
5 Co 2a 7 Co 2a 2.63 .
5 Co 2a 8 Co 2a 2.63 .
5 Co 2a 9 Co 2a 4.19 .
5 Co 2a 10 Co 2a 4.17 .
5 Co 2a 11 Co 2a 2.70 .
5 Co 2a 12 Co 2a 2.63 .
5 Co 2a 13 Co 2a 2.60 .
5 Co 2a 14 Co 2a 2.71 .
5 Co 2a 15 Fe 2a 2.58 .
5 Co 2a 16 Fe 2a 3.85 .
6 Co 2a 7 Co 2a 2.63 .
6 Co 2a 8 Co 2a 2.63 .
6 Co 2a 9 Co 2a 4.17 .
6 Co 2a 10 Co 2a 4.19 .
6 Co 2a 11 Co 2a 2.63 .
6 Co 2a 12 Co 2a 2.70 .
6 Co 2a 13 Co 2a 2.71 .
6 Co 2a 14 Co 2a 2.60 .
6 Co 2a 15 Fe 2a 3.85 .
6 Co 2a 16 Fe 2a 2.58 .
7 Co 2a 8 Co 2a 2.90 .
7 Co 2a 9 Co 2a 2.56 .
7 Co 2a 10 Co 2a 3.86 .
7 Co 2a 11 Co 2a 2.61 .
7 Co 2a 12 Co 2a 2.73 .
7 Co 2a 13 Co 2a 2.72 .
7 Co 2a 14 Co 2a 2.65 .
7 Co 2a 15 Fe 2a 4.19 .
7 Co 2a 16 Fe 2a 4.16 .
8 Co 2a 9 Co 2a 3.86 .
8 Co 2a 10 Co 2a 2.56 .
8 Co 2a 11 Co 2a 2.73 .
8 Co 2a 12 Co 2a 2.61 .
8 Co 2a 13 Co 2a 2.65 .
8 Co 2a 14 Co 2a 2.72 .
8 Co 2a 15 Fe 2a 4.16 .
8 Co 2a 16 Fe 2a 4.19 .
9 Co 2a 10 Co 2a 2.92 .
9 Co 2a 11 Co 2a 2.59 .
9 Co 2a 12 Co 2a 2.67 .
9 Co 2a 13 Co 2a 2.75 .
9 Co 2a 14 Co 2a 2.60 .
9 Co 2a 15 Fe 2a 2.62 .
9 Co 2a 16 Fe 2a 2.60 .
10 Co 2a 11 Co 2a 2.67 .
10 Co 2a 12 Co 2a 2.59 .
10 Co 2a 13 Co 2a 2.60 .
10 Co 2a 14 Co 2a 2.75 .
10 Co 2a 15 Fe 2a 2.60 .
10 Co 2a 16 Fe 2a 2.62 .
11 Co 2a 12 Co 2a 3.02 .
11 Co 2a 13 Co 2a 3.55 .
11 Co 2a 14 Co 2a 4.84 .
11 Co 2a 15 Fe 2a 2.75 .
11 Co 2a 16 Fe 2a 2.57 .
12 Co 2a 13 Co 2a 4.84 .
12 Co 2a 14 Co 2a 3.55 .
12 Co 2a 15 Fe 2a 2.57 .
12 Co 2a 16 Fe 2a 2.75 .
13 Co 2a 14 Co 2a 3.00 .
13 Co 2a 15 Fe 2a 2.58 .
13 Co 2a 16 Fe 2a 2.63 .
14 Co 2a 15 Fe 2a 2.63 .
14 Co 2a 16 Fe 2a 2.58 .
15 Fe 2a 16 Fe 2a 2.92 .
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) = (8, 12, 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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