Material:

Fe5CoS2

ID:

MMD-797

Explore database:

Compounds with the same formula: Fe5CoS2 (4 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

triclinic

Space group number

1

Hermann-Mauguin

P1

Hall

P 1

Point group

1

Structure data:

Normalized formula

Fe5CoS2

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

16

Structure search

AGA search

Lattice parameters:

a (Å)

5.3540

b (Å)

7.0540

c (Å)

4.9710

α (deg.)

90.140

β (deg.)

90.181

γ (deg.)

89.525

Volume (Å3)

187.732

Density (g/cm3)

7.117

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-96.8 meV/atom

Formation energy above hull

182.8 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe5CoS2

4 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

25.31 μB/cell

Averaged magnetic moment

1.58 μB/atom

Magnetic polarization, Js = μ0Ms

1.57 T (= 1249.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.08 MJ/m3 (= 0.09 meV/cell)

Magnetic anisotropy constant, Kb-c

0.58 MJ/m3 (= 0.68 meV/cell)

Magnetic anisotropy constant, Kb-a

0.50 MJ/m3 (= 0.59 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.20

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 S 1a 0.948620 0.999150 0.955240 0.00 . .
2 S 1a 0.613540 0.003880 0.455550 0.01 . .
3 S 1a 0.451080 0.498480 0.777010 0.01 . .
4 S 1a 0.114640 0.498780 0.275240 0.01 . .
5 Co 1a 0.437480 0.307250 0.379830 1.34 . .
6 Co 1a 0.741560 0.500720 0.087050 1.29 . .
7 Fe 1a 0.622280 0.197970 0.858090 2.33 . .
8 Fe 1a 0.933550 0.197920 0.344820 2.29 . .
9 Fe 1a 0.126800 0.302870 0.880510 2.35 . .
10 Fe 1a 0.624920 0.801520 0.850430 2.36 . .
11 Fe 1a 0.442060 0.697350 0.380740 2.38 . .
12 Fe 1a 0.122740 0.695810 0.880060 2.32 . .
13 Fe 1a 0.937730 0.800530 0.350630 2.31 . .
14 Fe 1a 0.821350 0.497280 0.584900 2.10 . .
15 Fe 1a 0.241960 0.000870 0.645160 2.06 . .
16 Fe 1a 0.319430 0.999520 0.146500 2.07 . .
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 1a 3.06 .
1 S 1a 3 S 1a 4.49 .
1 S 1a 4 S 1a 3.97 .
1 S 1a 5 Co 1a 4.01 .
1 S 1a 6 Co 1a 3.76 .
1 S 1a 7 Fe 1a 2.28 .
1 S 1a 8 Fe 1a 2.39 .
1 S 1a 9 Fe 1a 2.38 .
1 S 1a 10 Fe 1a 2.29 .
1 S 1a 11 Fe 1a 3.98 .
1 S 1a 12 Fe 1a 2.36 .
1 S 1a 13 Fe 1a 2.42 .
1 S 1a 14 Fe 1a 4.02 .
1 S 1a 15 Fe 1a 2.20 .
1 S 1a 16 Fe 1a 2.20 .
2 S 1a 3 S 1a 3.93 .
2 S 1a 4 S 1a 4.47 .
2 S 1a 5 Co 1a 2.36 .
2 S 1a 6 Co 1a 4.02 .
2 S 1a 7 Fe 1a 2.42 .
2 S 1a 8 Fe 1a 2.27 .
2 S 1a 9 Fe 1a 3.95 .
2 S 1a 10 Fe 1a 2.43 .
2 S 1a 11 Fe 1a 2.38 .
2 S 1a 12 Fe 1a 4.03 .
2 S 1a 13 Fe 1a 2.30 .
2 S 1a 14 Fe 1a 3.72 .
2 S 1a 15 Fe 1a 2.20 .
2 S 1a 16 Fe 1a 2.20 .
3 S 1a 4 S 1a 3.07 .
3 S 1a 5 Co 1a 2.39 .
3 S 1a 6 Co 1a 2.19 .
3 S 1a 7 Fe 1a 2.34 .
3 S 1a 8 Fe 1a 3.96 .
3 S 1a 9 Fe 1a 2.29 .
3 S 1a 10 Fe 1a 2.37 .
3 S 1a 11 Fe 1a 2.42 .
3 S 1a 12 Fe 1a 2.29 .
3 S 1a 13 Fe 1a 4.00 .
3 S 1a 14 Fe 1a 2.20 .
3 S 1a 15 Fe 1a 3.75 .
3 S 1a 16 Fe 1a 4.04 .
4 S 1a 5 Co 1a 2.25 .
4 S 1a 6 Co 1a 2.20 .
4 S 1a 7 Fe 1a 3.97 .
4 S 1a 8 Fe 1a 2.37 .
4 S 1a 9 Fe 1a 2.40 .
4 S 1a 10 Fe 1a 3.97 .
4 S 1a 11 Fe 1a 2.31 .
4 S 1a 12 Fe 1a 2.41 .
4 S 1a 13 Fe 1a 2.35 .
4 S 1a 14 Fe 1a 2.20 .
4 S 1a 15 Fe 1a 4.02 .
4 S 1a 16 Fe 1a 3.73 .
5 Co 1a 6 Co 1a 2.59 .
5 Co 1a 7 Fe 1a 2.68 .
5 Co 1a 8 Fe 1a 2.77 .
5 Co 1a 9 Fe 1a 2.98 .
5 Co 1a 10 Fe 1a 4.32 .
5 Co 1a 11 Fe 1a 2.75 .
5 Co 1a 12 Fe 1a 4.06 .
5 Co 1a 13 Fe 1a 4.37 .
5 Co 1a 14 Fe 1a 2.66 .
5 Co 1a 15 Fe 1a 2.75 .
5 Co 1a 16 Fe 1a 2.54 .
6 Co 1a 7 Fe 1a 2.50 .
6 Co 1a 8 Fe 1a 2.69 .
6 Co 1a 9 Fe 1a 2.69 .
6 Co 1a 10 Fe 1a 2.50 .
6 Co 1a 11 Fe 1a 2.57 .
6 Co 1a 12 Fe 1a 2.68 .
6 Co 1a 13 Fe 1a 2.70 .
6 Co 1a 14 Fe 1a 2.51 .
6 Co 1a 15 Fe 1a 4.93 .
6 Co 1a 16 Fe 1a 4.18 .
7 Fe 1a 8 Fe 1a 2.93 .
7 Fe 1a 9 Fe 1a 2.75 .
7 Fe 1a 10 Fe 1a 2.80 .
7 Fe 1a 11 Fe 1a 4.35 .
7 Fe 1a 12 Fe 1a 4.40 .
7 Fe 1a 13 Fe 1a 4.08 .
7 Fe 1a 14 Fe 1a 2.74 .
7 Fe 1a 15 Fe 1a 2.69 .
7 Fe 1a 16 Fe 1a 2.59 .
8 Fe 1a 9 Fe 1a 2.64 .
8 Fe 1a 10 Fe 1a 4.08 .
8 Fe 1a 11 Fe 1a 4.38 .
8 Fe 1a 12 Fe 1a 4.34 .
8 Fe 1a 13 Fe 1a 2.80 .
8 Fe 1a 14 Fe 1a 2.49 .
8 Fe 1a 15 Fe 1a 2.62 .
8 Fe 1a 16 Fe 1a 2.68 .
9 Fe 1a 10 Fe 1a 4.41 .
9 Fe 1a 11 Fe 1a 4.10 .
9 Fe 1a 12 Fe 1a 2.77 .
9 Fe 1a 13 Fe 1a 4.33 .
9 Fe 1a 14 Fe 1a 2.58 .
9 Fe 1a 15 Fe 1a 2.50 .
9 Fe 1a 16 Fe 1a 2.71 .
10 Fe 1a 11 Fe 1a 2.63 .
10 Fe 1a 12 Fe 1a 2.77 .
10 Fe 1a 13 Fe 1a 2.99 .
10 Fe 1a 14 Fe 1a 2.72 .
10 Fe 1a 15 Fe 1a 2.68 .
10 Fe 1a 16 Fe 1a 2.60 .
11 Fe 1a 12 Fe 1a 3.02 .
11 Fe 1a 13 Fe 1a 2.76 .
11 Fe 1a 14 Fe 1a 2.66 .
11 Fe 1a 15 Fe 1a 2.72 .
11 Fe 1a 16 Fe 1a 2.51 .
12 Fe 1a 13 Fe 1a 2.64 .
12 Fe 1a 14 Fe 1a 2.59 .
12 Fe 1a 15 Fe 1a 2.54 .
12 Fe 1a 16 Fe 1a 2.73 .
13 Fe 1a 14 Fe 1a 2.52 .
13 Fe 1a 15 Fe 1a 2.61 .
13 Fe 1a 16 Fe 1a 2.69 .
14 Fe 1a 15 Fe 1a 4.16 .
14 Fe 1a 16 Fe 1a 4.90 .
15 Fe 1a 16 Fe 1a 2.51 .
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) = (1, 1, 1) 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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