Material:

FeCo5S2

ID:

MMD-776

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)

6.8410

b (Å)

5.3170

c (Å)

4.9230

α (deg.)

90.000

β (deg.)

87.405

γ (deg.)

90.000

Volume (Å3)

178.884

Density (g/cm3)

7.698

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-23.3 meV/atom

Formation energy above hull

251.8 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

13.35 μB/cell

Averaged magnetic moment

0.83 μB/atom

Magnetic polarization, Js = μ0Ms

0.87 T (= 692.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.32 MJ/m3 (= 0.36 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.77 MJ/m3 (= -0.86 meV/cell)

Magnetic anisotropy constant, Kb-a

-1.09 MJ/m3 (= -1.22 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.74

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 S 2a 0.005800 0.005260 0.787850 -0.02 . .
2 S 2a 0.994200 0.505260 0.212150 -0.02 . .
3 S 2a 0.502670 0.263680 0.291550 -0.01 . .
4 S 2a 0.497330 0.763680 0.708450 -0.01 . .
5 Co 2a 0.806640 0.201510 0.074030 0.81 . .
6 Co 2a 0.193360 0.701510 0.925970 0.81 . .
7 Co 2a 0.690900 0.567720 0.415990 0.78 . .
8 Co 2a 0.309100 0.067720 0.584010 0.78 . .
9 Co 2a 0.691100 0.072030 0.581290 1.01 . .
10 Co 2a 0.308900 0.572030 0.418710 1.01 . .
11 Co 2a 0.997360 0.377330 0.624840 1.05 . .
12 Co 2a 0.002640 0.877330 0.375160 1.05 . .
13 Co 2a 0.500410 0.393090 0.877720 1.08 . .
14 Co 2a 0.499590 0.893090 0.122280 1.08 . .
15 Fe 2a 0.806280 0.693500 0.907110 2.09 . .
16 Fe 2a 0.193720 0.193500 0.092890 2.09 . .
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 3.38 .
1 S 2a 3 S 2a 4.32 .
1 S 2a 4 S 2a 3.60 .
1 S 2a 5 Co 2a 2.18 .
1 S 2a 6 Co 2a 2.19 .
1 S 2a 7 Co 2a 3.71 .
1 S 2a 8 Co 2a 2.29 .
1 S 2a 9 Co 2a 2.45 .
1 S 2a 10 Co 2a 3.54 .
1 S 2a 11 Co 2a 2.14 .
1 S 2a 12 Co 2a 2.14 .
1 S 2a 13 Co 2a 4.00 .
1 S 2a 14 Co 2a 3.81 .
1 S 2a 15 Fe 2a 2.21 .
1 S 2a 16 Fe 2a 2.25 .
2 S 2a 3 S 2a 3.60 .
2 S 2a 4 S 2a 4.32 .
2 S 2a 5 Co 2a 2.19 .
2 S 2a 6 Co 2a 2.18 .
2 S 2a 7 Co 2a 2.29 .
2 S 2a 8 Co 2a 3.71 .
2 S 2a 9 Co 2a 3.54 .
2 S 2a 10 Co 2a 2.45 .
2 S 2a 11 Co 2a 2.14 .
2 S 2a 12 Co 2a 2.14 .
2 S 2a 13 Co 2a 3.81 .
2 S 2a 14 Co 2a 4.00 .
2 S 2a 15 Fe 2a 2.25 .
2 S 2a 16 Fe 2a 2.21 .
3 S 2a 4 S 2a 3.36 .
3 S 2a 5 Co 2a 2.32 .
3 S 2a 6 Co 2a 3.67 .
3 S 2a 7 Co 2a 2.17 .
3 S 2a 8 Co 2a 2.18 .
3 S 2a 9 Co 2a 2.21 .
3 S 2a 10 Co 2a 2.18 .
3 S 2a 11 Co 2a 3.81 .
3 S 2a 12 Co 2a 4.00 .
3 S 2a 13 Co 2a 2.15 .
3 S 2a 14 Co 2a 2.14 .
3 S 2a 15 Fe 2a 3.57 .
3 S 2a 16 Fe 2a 2.40 .
4 S 2a 5 Co 2a 3.67 .
4 S 2a 6 Co 2a 2.32 .
4 S 2a 7 Co 2a 2.18 .
4 S 2a 8 Co 2a 2.17 .
4 S 2a 9 Co 2a 2.18 .
4 S 2a 10 Co 2a 2.21 .
4 S 2a 11 Co 2a 4.00 .
4 S 2a 12 Co 2a 3.81 .
4 S 2a 13 Co 2a 2.14 .
4 S 2a 14 Co 2a 2.15 .
4 S 2a 15 Fe 2a 2.40 .
4 S 2a 16 Fe 2a 3.57 .
5 Co 2a 6 Co 2a 3.80 .
5 Co 2a 7 Co 2a 2.67 .
5 Co 2a 8 Co 2a 4.17 .
5 Co 2a 9 Co 2a 2.68 .
5 Co 2a 10 Co 2a 4.22 .
5 Co 2a 11 Co 2a 2.68 .
5 Co 2a 12 Co 2a 2.67 .
5 Co 2a 13 Co 2a 2.56 .
5 Co 2a 14 Co 2a 2.67 .
5 Co 2a 15 Fe 2a 2.74 .
5 Co 2a 16 Fe 2a 2.65 .
6 Co 2a 7 Co 2a 4.17 .
6 Co 2a 8 Co 2a 2.67 .
6 Co 2a 9 Co 2a 4.22 .
6 Co 2a 10 Co 2a 2.68 .
6 Co 2a 11 Co 2a 2.67 .
6 Co 2a 12 Co 2a 2.68 .
6 Co 2a 13 Co 2a 2.67 .
6 Co 2a 14 Co 2a 2.56 .
6 Co 2a 15 Fe 2a 2.65 .
6 Co 2a 16 Fe 2a 2.74 .
7 Co 2a 8 Co 2a 3.79 .
7 Co 2a 9 Co 2a 2.76 .
7 Co 2a 10 Co 2a 2.61 .
7 Co 2a 11 Co 2a 2.58 .
7 Co 2a 12 Co 2a 2.69 .
7 Co 2a 13 Co 2a 2.73 .
7 Co 2a 14 Co 2a 2.64 .
7 Co 2a 15 Fe 2a 2.66 .
7 Co 2a 16 Fe 2a 4.22 .
8 Co 2a 9 Co 2a 2.61 .
8 Co 2a 10 Co 2a 2.76 .
8 Co 2a 11 Co 2a 2.69 .
8 Co 2a 12 Co 2a 2.58 .
8 Co 2a 13 Co 2a 2.64 .
8 Co 2a 14 Co 2a 2.73 .
8 Co 2a 15 Fe 2a 4.22 .
8 Co 2a 16 Fe 2a 2.66 .
9 Co 2a 10 Co 2a 3.84 .
9 Co 2a 11 Co 2a 2.67 .
9 Co 2a 12 Co 2a 2.54 .
9 Co 2a 13 Co 2a 2.56 .
9 Co 2a 14 Co 2a 2.83 .
9 Co 2a 15 Fe 2a 2.71 .
9 Co 2a 16 Fe 2a 4.16 .
10 Co 2a 11 Co 2a 2.54 .
10 Co 2a 12 Co 2a 2.67 .
10 Co 2a 13 Co 2a 2.83 .
10 Co 2a 14 Co 2a 2.56 .
10 Co 2a 15 Fe 2a 4.16 .
10 Co 2a 16 Fe 2a 2.71 .
11 Co 2a 12 Co 2a 2.93 .
11 Co 2a 13 Co 2a 3.57 .
11 Co 2a 14 Co 2a 4.84 .
11 Co 2a 15 Fe 2a 2.51 .
11 Co 2a 16 Fe 2a 2.89 .
12 Co 2a 13 Co 2a 4.84 .
12 Co 2a 14 Co 2a 3.57 .
12 Co 2a 15 Fe 2a 2.89 .
12 Co 2a 16 Fe 2a 2.51 .
13 Co 2a 14 Co 2a 2.92 .
13 Co 2a 15 Fe 2a 2.64 .
13 Co 2a 16 Fe 2a 2.54 .
14 Co 2a 15 Fe 2a 2.54 .
14 Co 2a 16 Fe 2a 2.64 .
15 Fe 2a 16 Fe 2a 3.89 .
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, 10, 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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