Material:

Fe5CoS2

ID:

MMD-794

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)

5.3490

b (Å)

7.0510

c (Å)

4.9700

α (deg.)

90.088

β (deg.)

90.026

γ (deg.)

89.378

Volume (Å3)

187.436

Density (g/cm3)

7.128

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-97.0 meV/atom

Formation energy above hull

182.7 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

25.22 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

0.07 MJ/m3 (= 0.08 meV/cell)

Magnetic anisotropy constant, Kb-c

0.58 MJ/m3 (= 0.69 meV/cell)

Magnetic anisotropy constant, Kb-a

0.52 MJ/m3 (= 0.61 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.18

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 S 1a 0.050830 0.999420 0.048050 0.02 . .
2 S 1a 0.550470 0.504210 0.225680 -0.00 . .
3 S 1a 0.388160 0.998450 0.537840 0.01 . .
4 S 1a 0.885010 0.499050 0.726370 0.00 . .
5 Co 1a 0.374230 0.807760 0.147290 1.31 . .
6 Co 1a 0.758410 0.997620 0.354480 1.27 . .
7 Fe 1a 0.562660 0.698000 0.619060 2.25 . .
8 Fe 1a 0.873000 0.697040 0.118520 2.32 . .
9 Fe 1a 0.066460 0.803160 0.650940 2.38 . .
10 Fe 1a 0.565430 0.300490 0.617290 2.30 . .
11 Fe 1a 0.377460 0.198650 0.150150 2.33 . .
12 Fe 1a 0.059060 0.195760 0.644750 2.36 . .
13 Fe 1a 0.875930 0.300570 0.122430 2.32 . .
14 Fe 1a 0.178830 0.500630 0.414120 2.07 . .
15 Fe 1a 0.257500 0.499600 0.915750 2.07 . .
16 Fe 1a 0.677110 0.999730 0.855520 2.14 . .
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 4.46 .
1 S 1a 3 S 1a 3.03 .
1 S 1a 4 S 1a 3.96 .
1 S 1a 5 Co 1a 2.24 .
1 S 1a 6 Co 1a 2.18 .
1 S 1a 7 Fe 1a 4.00 .
1 S 1a 8 Fe 1a 2.37 .
1 S 1a 9 Fe 1a 2.41 .
1 S 1a 10 Fe 1a 3.96 .
1 S 1a 11 Fe 1a 2.31 .
1 S 1a 12 Fe 1a 2.44 .
1 S 1a 13 Fe 1a 2.34 .
1 S 1a 14 Fe 1a 4.01 .
1 S 1a 15 Fe 1a 3.74 .
1 S 1a 16 Fe 1a 2.22 .
2 S 1a 3 S 1a 3.90 .
2 S 1a 4 S 1a 3.06 .
2 S 1a 5 Co 1a 2.36 .
2 S 1a 6 Co 1a 3.72 .
2 S 1a 7 Fe 1a 2.38 .
2 S 1a 8 Fe 1a 2.27 .
2 S 1a 9 Fe 1a 3.94 .
2 S 1a 10 Fe 1a 2.42 .
2 S 1a 11 Fe 1a 2.38 .
2 S 1a 12 Fe 1a 4.02 .
2 S 1a 13 Fe 1a 2.30 .
2 S 1a 14 Fe 1a 2.20 .
2 S 1a 15 Fe 1a 2.20 .
2 S 1a 16 Fe 1a 4.02 .
3 S 1a 4 S 1a 4.49 .
3 S 1a 5 Co 1a 2.36 .
3 S 1a 6 Co 1a 2.18 .
3 S 1a 7 Fe 1a 2.34 .
3 S 1a 8 Fe 1a 3.93 .
3 S 1a 9 Fe 1a 2.29 .
3 S 1a 10 Fe 1a 2.37 .
3 S 1a 11 Fe 1a 2.39 .
3 S 1a 12 Fe 1a 2.29 .
3 S 1a 13 Fe 1a 3.97 .
3 S 1a 14 Fe 1a 3.75 .
3 S 1a 15 Fe 1a 4.05 .
3 S 1a 16 Fe 1a 2.21 .
4 S 1a 5 Co 1a 4.01 .
4 S 1a 6 Co 1a 4.02 .
4 S 1a 7 Fe 1a 2.27 .
4 S 1a 8 Fe 1a 2.40 .
4 S 1a 9 Fe 1a 2.39 .
4 S 1a 10 Fe 1a 2.29 .
4 S 1a 11 Fe 1a 3.97 .
4 S 1a 12 Fe 1a 2.36 .
4 S 1a 13 Fe 1a 2.42 .
4 S 1a 14 Fe 1a 2.21 .
4 S 1a 15 Fe 1a 2.20 .
4 S 1a 16 Fe 1a 3.74 .
5 Co 1a 6 Co 1a 2.67 .
5 Co 1a 7 Fe 1a 2.66 .
5 Co 1a 8 Fe 1a 2.78 .
5 Co 1a 9 Fe 1a 2.97 .
5 Co 1a 10 Fe 1a 4.32 .
5 Co 1a 11 Fe 1a 2.76 .
5 Co 1a 12 Fe 1a 4.04 .
5 Co 1a 13 Fe 1a 4.36 .
5 Co 1a 14 Fe 1a 2.76 .
5 Co 1a 15 Fe 1a 2.54 .
5 Co 1a 16 Fe 1a 2.57 .
6 Co 1a 7 Fe 1a 2.71 .
6 Co 1a 8 Fe 1a 2.49 .
6 Co 1a 9 Fe 1a 2.59 .
6 Co 1a 10 Fe 1a 2.70 .
6 Co 1a 11 Fe 1a 2.67 .
6 Co 1a 12 Fe 1a 2.58 .
6 Co 1a 13 Fe 1a 2.52 .
6 Co 1a 14 Fe 1a 4.15 .
6 Co 1a 15 Fe 1a 4.90 .
6 Co 1a 16 Fe 1a 2.52 .
7 Fe 1a 8 Fe 1a 2.99 .
7 Fe 1a 9 Fe 1a 2.75 .
7 Fe 1a 10 Fe 1a 2.80 .
7 Fe 1a 11 Fe 1a 4.34 .
7 Fe 1a 12 Fe 1a 4.40 .
7 Fe 1a 13 Fe 1a 4.08 .
7 Fe 1a 14 Fe 1a 2.69 .
7 Fe 1a 15 Fe 1a 2.62 .
7 Fe 1a 16 Fe 1a 2.51 .
8 Fe 1a 9 Fe 1a 2.66 .
8 Fe 1a 10 Fe 1a 4.10 .
8 Fe 1a 11 Fe 1a 4.40 .
8 Fe 1a 12 Fe 1a 4.35 .
8 Fe 1a 13 Fe 1a 2.80 .
8 Fe 1a 14 Fe 1a 2.59 .
8 Fe 1a 15 Fe 1a 2.67 .
8 Fe 1a 16 Fe 1a 2.71 .
9 Fe 1a 10 Fe 1a 4.39 .
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 2.50 .
9 Fe 1a 15 Fe 1a 2.71 .
9 Fe 1a 16 Fe 1a 2.69 .
10 Fe 1a 11 Fe 1a 2.63 .
10 Fe 1a 12 Fe 1a 2.74 .
10 Fe 1a 13 Fe 1a 2.97 .
10 Fe 1a 14 Fe 1a 2.69 .
10 Fe 1a 15 Fe 1a 2.61 .
10 Fe 1a 16 Fe 1a 2.50 .
11 Fe 1a 12 Fe 1a 2.99 .
11 Fe 1a 13 Fe 1a 2.77 .
11 Fe 1a 14 Fe 1a 2.71 .
11 Fe 1a 15 Fe 1a 2.50 .
11 Fe 1a 16 Fe 1a 2.57 .
12 Fe 1a 13 Fe 1a 2.67 .
12 Fe 1a 14 Fe 1a 2.53 .
12 Fe 1a 15 Fe 1a 2.75 .
12 Fe 1a 16 Fe 1a 2.69 .
13 Fe 1a 14 Fe 1a 2.60 .
13 Fe 1a 15 Fe 1a 2.69 .
13 Fe 1a 16 Fe 1a 2.73 .
14 Fe 1a 15 Fe 1a 2.51 .
14 Fe 1a 16 Fe 1a 4.92 .
15 Fe 1a 16 Fe 1a 4.17 .
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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