Material:

FeCo5S2

ID:

MMD-775

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

6

Hermann-Mauguin

Pm

Hall

P -2y

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

12

Structure search

AGA search

Lattice parameters:

a (Å)

5.4040

b (Å)

6.8030

c (Å)

4.8530

α (deg.)

90.000

β (deg.)

90.535

γ (deg.)

90.000

Volume (Å3)

178.405

Density (g/cm3)

7.719

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-21.6 meV/atom

Formation energy above hull

253.4 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: 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

12.80 μB/cell

Averaged magnetic moment

0.80 μB/atom

Magnetic polarization, Js = μ0Ms

0.84 T (= 668.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.77 MJ/m3 (= -0.85 meV/cell)

Magnetic anisotropy constant, Kb-c

0.34 MJ/m3 (= 0.37 meV/cell)

Magnetic anisotropy constant, Kb-a

1.10 MJ/m3 (= 1.23 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

1.18

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 S 1a 0.001360 0.000000 0.995660 -0.02 . .
2 S 1b 0.242980 0.500000 0.066550 -0.00 . .
3 S 1b 0.731170 0.500000 0.480230 -0.01 . .
4 S 1a 0.488370 0.000000 0.567030 -0.02 . .
5 Co 2c 0.300500 0.808510 0.864650 0.83 . .
6 Co 2c 0.300500 0.191490 0.864650 0.83 . .
7 Co 2c 0.937740 0.688830 0.197260 0.89 . .
8 Co 2c 0.937740 0.311170 0.197260 0.89 . .
9 Co 2c 0.426860 0.692110 0.367740 0.77 . .
10 Co 2c 0.426860 0.307890 0.367740 0.77 . .
11 Co 1a 0.113590 0.000000 0.420450 1.02 . .
12 Co 1b 0.096670 0.500000 0.654090 1.03 . .
13 Co 1b 0.610770 0.500000 0.904860 1.08 . .
14 Co 1a 0.637340 0.000000 0.159310 0.94 . .
15 Fe 2c 0.799750 0.806000 0.695980 2.00 . .
16 Fe 2c 0.799750 0.194000 0.695980 2.00 . .
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 1b 3.66 .
1 S 1a 3 S 1b 4.39 .
1 S 1a 4 S 1a 3.37 .
1 S 1a 5 Co 2c 2.18 .
1 S 1a 6 Co 2c 2.18 .
1 S 1a 7 Co 2c 2.36 .
1 S 1a 8 Co 2c 2.36 .
1 S 1a 9 Co 2c 3.59 .
1 S 1a 10 Co 2c 3.59 .
1 S 1a 11 Co 1a 2.14 .
1 S 1a 12 Co 1b 3.82 .
1 S 1a 13 Co 1b 4.03 .
1 S 1a 14 Co 1a 2.13 .
1 S 1a 15 Fe 2c 2.24 .
1 S 1a 16 Fe 2c 2.24 .
2 S 1b 3 S 1b 3.30 .
2 S 1b 4 S 1a 4.38 .
2 S 1b 5 Co 2c 2.34 .
2 S 1b 6 Co 2c 2.34 .
2 S 1b 7 Co 2c 2.19 .
2 S 1b 8 Co 2c 2.19 .
2 S 1b 9 Co 2c 2.19 .
2 S 1b 10 Co 2c 2.19 .
2 S 1b 11 Co 1a 3.88 .
2 S 1b 12 Co 1b 2.15 .
2 S 1b 13 Co 1b 2.14 .
2 S 1b 14 Co 1a 4.04 .
2 S 1b 15 Fe 2c 3.64 .
2 S 1b 16 Fe 2c 3.64 .
3 S 1b 4 S 1a 3.67 .
3 S 1b 5 Co 2c 3.66 .
3 S 1b 6 Co 2c 3.66 .
3 S 1b 7 Co 2c 2.19 .
3 S 1b 8 Co 2c 2.19 .
3 S 1b 9 Co 2c 2.17 .
3 S 1b 10 Co 2c 2.17 .
3 S 1b 11 Co 1a 3.99 .
3 S 1b 12 Co 1b 2.14 .
3 S 1b 13 Co 1b 2.17 .
3 S 1b 14 Co 1a 3.77 .
3 S 1b 15 Fe 2c 2.36 .
3 S 1b 16 Fe 2c 2.36 .
4 S 1a 5 Co 2c 2.20 .
4 S 1a 6 Co 2c 2.20 .
4 S 1a 7 Co 2c 3.70 .
4 S 1a 8 Co 2c 3.70 .
4 S 1a 9 Co 2c 2.33 .
4 S 1a 10 Co 2c 2.33 .
4 S 1a 11 Co 1a 2.14 .
4 S 1a 12 Co 1b 4.03 .
4 S 1a 13 Co 1b 3.83 .
4 S 1a 14 Co 1a 2.14 .
4 S 1a 15 Fe 2c 2.22 .
4 S 1a 16 Fe 2c 2.22 .
5 Co 2c 6 Co 2c 2.61 .
5 Co 2c 7 Co 2c 2.68 .
5 Co 2c 8 Co 2c 4.24 .
5 Co 2c 9 Co 2c 2.63 .
5 Co 2c 10 Co 2c 4.23 .
5 Co 2c 11 Co 1a 2.71 .
5 Co 2c 12 Co 1b 2.58 .
5 Co 2c 13 Co 1b 2.69 .
5 Co 2c 14 Co 1a 2.65 .
5 Co 2c 15 Fe 2c 2.82 .
5 Co 2c 16 Fe 2c 3.85 .
6 Co 2c 7 Co 2c 4.24 .
6 Co 2c 8 Co 2c 2.68 .
6 Co 2c 9 Co 2c 4.23 .
6 Co 2c 10 Co 2c 2.63 .
6 Co 2c 11 Co 1a 2.71 .
6 Co 2c 12 Co 1b 2.58 .
6 Co 2c 13 Co 1b 2.69 .
6 Co 2c 14 Co 1a 2.65 .
6 Co 2c 15 Fe 2c 3.85 .
6 Co 2c 16 Fe 2c 2.82 .
7 Co 2c 8 Co 2c 2.57 .
7 Co 2c 9 Co 2c 2.76 .
7 Co 2c 10 Co 2c 3.79 .
7 Co 2c 11 Co 1a 2.56 .
7 Co 2c 12 Co 1b 2.70 .
7 Co 2c 13 Co 1b 2.60 .
7 Co 2c 14 Co 1a 2.67 .
7 Co 2c 15 Fe 2c 2.66 .
7 Co 2c 16 Fe 2c 4.22 .
8 Co 2c 9 Co 2c 3.79 .
8 Co 2c 10 Co 2c 2.76 .
8 Co 2c 11 Co 1a 2.56 .
8 Co 2c 12 Co 1b 2.70 .
8 Co 2c 13 Co 1b 2.60 .
8 Co 2c 14 Co 1a 2.67 .
8 Co 2c 15 Fe 2c 4.22 .
8 Co 2c 16 Fe 2c 2.66 .
9 Co 2c 10 Co 2c 2.61 .
9 Co 2c 11 Co 1a 2.71 .
9 Co 2c 12 Co 1b 2.62 .
9 Co 2c 13 Co 1b 2.79 .
9 Co 2c 14 Co 1a 2.59 .
9 Co 2c 15 Fe 2c 2.67 .
9 Co 2c 16 Fe 2c 4.25 .
10 Co 2c 11 Co 1a 2.71 .
10 Co 2c 12 Co 1b 2.62 .
10 Co 2c 13 Co 1b 2.79 .
10 Co 2c 14 Co 1a 2.59 .
10 Co 2c 15 Fe 2c 4.25 .
10 Co 2c 16 Fe 2c 2.67 .
11 Co 1a 12 Co 1b 3.59 .
11 Co 1a 13 Co 1b 4.92 .
11 Co 1a 14 Co 1a 2.86 .
11 Co 1a 15 Fe 2c 2.54 .
11 Co 1a 16 Fe 2c 2.54 .
12 Co 1b 13 Co 1b 2.90 .
12 Co 1b 14 Co 1a 4.84 .
12 Co 1b 15 Fe 2c 2.64 .
12 Co 1b 16 Fe 2c 2.64 .
13 Co 1b 14 Co 1a 3.62 .
13 Co 1b 15 Fe 2c 2.53 .
13 Co 1b 16 Fe 2c 2.53 .
14 Co 1a 15 Fe 2c 2.76 .
14 Co 1a 16 Fe 2c 2.76 .
15 Fe 2c 16 Fe 2c 2.64 .
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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