Material:

FeCo5S2

ID:

MMD-773

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

4

Hermann-Mauguin

P2_1

Hall

P 2yb

Point group

2

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)

5.3930

b (Å)

4.8510

c (Å)

6.7820

α (deg.)

90.000

β (deg.)

89.941

γ (deg.)

90.000

Volume (Å3)

177.427

Density (g/cm3)

7.761

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-22.9 meV/atom

Formation energy above hull

252.1 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: 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

11.59 μB/cell

Averaged magnetic moment

0.72 μB/atom

Magnetic polarization, Js = μ0Ms

0.76 T (= 604.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.89 MJ/m3 (= -0.98 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.16 MJ/m3 (= -0.17 meV/cell)

Magnetic anisotropy constant, Kb-a

0.73 MJ/m3 (= 0.81 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

1.39

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 S 2a 0.859400 0.008040 0.751230 -0.02 . .
2 S 2a 0.140600 0.508040 0.248770 -0.02 . .
3 S 2a 0.376210 0.438880 0.741350 -0.02 . .
4 S 2a 0.623790 0.938880 0.258650 -0.02 . .
5 Co 2a 0.069000 0.287180 0.561160 0.81 . .
6 Co 2a 0.931000 0.787180 0.438840 0.81 . .
7 Co 2a 0.431730 0.633240 0.440440 0.47 . .
8 Co 2a 0.568270 0.133240 0.559560 0.47 . .
9 Co 2a 0.439680 0.645010 0.055510 0.84 . .
10 Co 2a 0.560320 0.145010 0.944490 0.84 . .
11 Co 2a 0.226660 0.847580 0.751490 0.92 . .
12 Co 2a 0.773340 0.347580 0.248510 0.92 . .
13 Co 2a 0.247980 0.082230 0.247700 0.97 . .
14 Co 2a 0.752020 0.582230 0.752300 0.97 . .
15 Fe 2a 0.073430 0.308130 0.941050 1.93 . .
16 Fe 2a 0.926570 0.808130 0.058950 1.93 . .
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 4.42 .
1 S 2a 3 S 2a 3.34 .
1 S 2a 4 S 2a 3.59 .
1 S 2a 5 Co 2a 2.18 .
1 S 2a 6 Co 2a 2.40 .
1 S 2a 7 Co 2a 3.62 .
1 S 2a 8 Co 2a 2.13 .
1 S 2a 9 Co 2a 3.53 .
1 S 2a 10 Co 2a 2.18 .
1 S 2a 11 Co 2a 2.13 .
1 S 2a 12 Co 2a 3.78 .
1 S 2a 13 Co 2a 3.98 .
1 S 2a 14 Co 2a 2.15 .
1 S 2a 15 Fe 2a 2.26 .
1 S 2a 16 Fe 2a 2.33 .
2 S 2a 3 S 2a 3.59 .
2 S 2a 4 S 2a 3.34 .
2 S 2a 5 Co 2a 2.40 .
2 S 2a 6 Co 2a 2.18 .
2 S 2a 7 Co 2a 2.13 .
2 S 2a 8 Co 2a 3.62 .
2 S 2a 9 Co 2a 2.18 .
2 S 2a 10 Co 2a 3.53 .
2 S 2a 11 Co 2a 3.78 .
2 S 2a 12 Co 2a 2.13 .
2 S 2a 13 Co 2a 2.15 .
2 S 2a 14 Co 2a 3.98 .
2 S 2a 15 Fe 2a 2.33 .
2 S 2a 16 Fe 2a 2.26 .
3 S 2a 4 S 2a 4.29 .
3 S 2a 5 Co 2a 2.19 .
3 S 2a 6 Co 2a 3.58 .
3 S 2a 7 Co 2a 2.27 .
3 S 2a 8 Co 2a 2.19 .
3 S 2a 9 Co 2a 2.38 .
3 S 2a 10 Co 2a 2.22 .
3 S 2a 11 Co 2a 2.14 .
3 S 2a 12 Co 2a 3.99 .
3 S 2a 13 Co 2a 3.83 .
3 S 2a 14 Co 2a 2.14 .
3 S 2a 15 Fe 2a 2.21 .
3 S 2a 16 Fe 2a 3.70 .
4 S 2a 5 Co 2a 3.58 .
4 S 2a 6 Co 2a 2.19 .
4 S 2a 7 Co 2a 2.19 .
4 S 2a 8 Co 2a 2.27 .
4 S 2a 9 Co 2a 2.22 .
4 S 2a 10 Co 2a 2.38 .
4 S 2a 11 Co 2a 3.99 .
4 S 2a 12 Co 2a 2.14 .
4 S 2a 13 Co 2a 2.14 .
4 S 2a 14 Co 2a 3.83 .
4 S 2a 15 Fe 2a 3.70 .
4 S 2a 16 Fe 2a 2.21 .
5 Co 2a 6 Co 2a 2.67 .
5 Co 2a 7 Co 2a 2.70 .
5 Co 2a 8 Co 2a 2.79 .
5 Co 2a 9 Co 2a 4.27 .
5 Co 2a 10 Co 2a 3.78 .
5 Co 2a 11 Co 2a 2.63 .
5 Co 2a 12 Co 2a 2.67 .
5 Co 2a 13 Co 2a 2.54 .
5 Co 2a 14 Co 2a 2.58 .
5 Co 2a 15 Fe 2a 2.58 .
5 Co 2a 16 Fe 2a 4.17 .
6 Co 2a 7 Co 2a 2.79 .
6 Co 2a 8 Co 2a 2.70 .
6 Co 2a 9 Co 2a 3.78 .
6 Co 2a 10 Co 2a 4.27 .
6 Co 2a 11 Co 2a 2.67 .
6 Co 2a 12 Co 2a 2.63 .
6 Co 2a 13 Co 2a 2.58 .
6 Co 2a 14 Co 2a 2.54 .
6 Co 2a 15 Fe 2a 4.17 .
6 Co 2a 16 Fe 2a 2.58 .
7 Co 2a 8 Co 2a 2.66 .
7 Co 2a 9 Co 2a 2.61 .
7 Co 2a 10 Co 2a 4.17 .
7 Co 2a 11 Co 2a 2.60 .
7 Co 2a 12 Co 2a 2.65 .
7 Co 2a 13 Co 2a 2.73 .
7 Co 2a 14 Co 2a 2.74 .
7 Co 2a 15 Fe 2a 4.21 .
7 Co 2a 16 Fe 2a 3.81 .
8 Co 2a 9 Co 2a 4.17 .
8 Co 2a 10 Co 2a 2.61 .
8 Co 2a 11 Co 2a 2.65 .
8 Co 2a 12 Co 2a 2.60 .
8 Co 2a 13 Co 2a 2.74 .
8 Co 2a 14 Co 2a 2.73 .
8 Co 2a 15 Fe 2a 3.81 .
8 Co 2a 16 Fe 2a 4.21 .
9 Co 2a 10 Co 2a 2.62 .
9 Co 2a 11 Co 2a 2.56 .
9 Co 2a 12 Co 2a 2.65 .
9 Co 2a 13 Co 2a 2.70 .
9 Co 2a 14 Co 2a 2.67 .
9 Co 2a 15 Fe 2a 2.68 .
9 Co 2a 16 Fe 2a 2.74 .
10 Co 2a 11 Co 2a 2.65 .
10 Co 2a 12 Co 2a 2.56 .
10 Co 2a 13 Co 2a 2.67 .
10 Co 2a 14 Co 2a 2.70 .
10 Co 2a 15 Fe 2a 2.74 .
10 Co 2a 16 Fe 2a 2.68 .
11 Co 2a 12 Co 2a 4.82 .
11 Co 2a 13 Co 2a 3.55 .
11 Co 2a 14 Co 2a 2.87 .
11 Co 2a 15 Fe 2a 2.71 .
11 Co 2a 16 Fe 2a 2.65 .
12 Co 2a 13 Co 2a 2.87 .
12 Co 2a 14 Co 2a 3.55 .
12 Co 2a 15 Fe 2a 2.65 .
12 Co 2a 16 Fe 2a 2.71 .
13 Co 2a 14 Co 2a 4.93 .
13 Co 2a 15 Fe 2a 2.53 .
13 Co 2a 16 Fe 2a 2.53 .
14 Co 2a 15 Fe 2a 2.53 .
14 Co 2a 16 Fe 2a 2.53 .
15 Fe 2a 16 Fe 2a 2.67 .
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, 10, 8) 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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