Material:

Fe5CoS2

ID:

MMD-795

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)

5.3520

b (Å)

7.0550

c (Å)

4.9700

α (deg.)

90.036

β (deg.)

89.946

γ (deg.)

89.468

Volume (Å3)

187.651

Density (g/cm3)

7.120

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-98.6 meV/atom

Formation energy above hull

181.0 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

25.23 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

0.12 MJ/m3 (= 0.14 meV/cell)

Magnetic anisotropy constant, Kb-c

0.60 MJ/m3 (= 0.70 meV/cell)

Magnetic anisotropy constant, Kb-a

0.48 MJ/m3 (= 0.56 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.24

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 S 1a 0.053930 0.998530 0.044430 0.01 . .
2 S 1a 0.549680 0.502770 0.227650 0.00 . .
3 S 1a 0.386820 0.998720 0.540750 -0.00 . .
4 S 1a 0.888580 0.499400 0.720610 0.01 . .
5 Co 1a 0.370680 0.804890 0.152300 1.28 . .
6 Co 1a 0.178270 0.501960 0.411580 1.25 . .
7 Fe 1a 0.560800 0.695580 0.623180 2.28 . .
8 Fe 1a 0.873520 0.695360 0.116040 2.36 . .
9 Fe 1a 0.065810 0.802840 0.646900 2.35 . .
10 Fe 1a 0.562130 0.302630 0.620750 2.33 . .
11 Fe 1a 0.373860 0.199650 0.154310 2.29 . .
12 Fe 1a 0.061120 0.198580 0.645920 2.33 . .
13 Fe 1a 0.878850 0.301640 0.122570 2.36 . .
14 Fe 1a 0.757160 0.997250 0.352630 2.06 . .
15 Fe 1a 0.259750 0.500510 0.914510 2.11 . .
16 Fe 1a 0.679620 0.999850 0.854110 2.11 . .
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 4.47 .
1 S 1a 3 S 1a 3.04 .
1 S 1a 4 S 1a 3.98 .
1 S 1a 5 Co 1a 2.23 .
1 S 1a 6 Co 1a 4.00 .
1 S 1a 7 Fe 1a 4.00 .
1 S 1a 8 Fe 1a 2.38 .
1 S 1a 9 Fe 1a 2.41 .
1 S 1a 10 Fe 1a 3.98 .
1 S 1a 11 Fe 1a 2.30 .
1 S 1a 12 Fe 1a 2.43 .
1 S 1a 13 Fe 1a 2.36 .
1 S 1a 14 Fe 1a 2.21 .
1 S 1a 15 Fe 1a 3.73 .
1 S 1a 16 Fe 1a 2.22 .
2 S 1a 3 S 1a 3.92 .
2 S 1a 4 S 1a 3.05 .
2 S 1a 5 Co 1a 2.36 .
2 S 1a 6 Co 1a 2.19 .
2 S 1a 7 Fe 1a 2.39 .
2 S 1a 8 Fe 1a 2.28 .
2 S 1a 9 Fe 1a 3.93 .
2 S 1a 10 Fe 1a 2.41 .
2 S 1a 11 Fe 1a 2.37 .
2 S 1a 12 Fe 1a 3.98 .
2 S 1a 13 Fe 1a 2.31 .
2 S 1a 14 Fe 1a 3.72 .
2 S 1a 15 Fe 1a 2.20 .
2 S 1a 16 Fe 1a 4.03 .
3 S 1a 4 S 1a 4.49 .
3 S 1a 5 Co 1a 2.37 .
3 S 1a 6 Co 1a 3.74 .
3 S 1a 7 Fe 1a 2.36 .
3 S 1a 8 Fe 1a 3.96 .
3 S 1a 9 Fe 1a 2.28 .
3 S 1a 10 Fe 1a 2.38 .
3 S 1a 11 Fe 1a 2.39 .
3 S 1a 12 Fe 1a 2.29 .
3 S 1a 13 Fe 1a 3.99 .
3 S 1a 14 Fe 1a 2.19 .
3 S 1a 15 Fe 1a 4.04 .
3 S 1a 16 Fe 1a 2.21 .
4 S 1a 5 Co 1a 4.00 .
4 S 1a 6 Co 1a 2.18 .
4 S 1a 7 Fe 1a 2.28 .
4 S 1a 8 Fe 1a 2.40 .
4 S 1a 9 Fe 1a 2.38 .
4 S 1a 10 Fe 1a 2.30 .
4 S 1a 11 Fe 1a 3.97 .
4 S 1a 12 Fe 1a 2.34 .
4 S 1a 13 Fe 1a 2.44 .
4 S 1a 14 Fe 1a 4.02 .
4 S 1a 15 Fe 1a 2.21 .
4 S 1a 16 Fe 1a 3.75 .
5 Co 1a 6 Co 1a 2.71 .
5 Co 1a 7 Fe 1a 2.66 .
5 Co 1a 8 Fe 1a 2.78 .
5 Co 1a 9 Fe 1a 2.95 .
5 Co 1a 10 Fe 1a 4.34 .
5 Co 1a 11 Fe 1a 2.79 .
5 Co 1a 12 Fe 1a 4.05 .
5 Co 1a 13 Fe 1a 4.37 .
5 Co 1a 14 Fe 1a 2.68 .
5 Co 1a 15 Fe 1a 2.53 .
5 Co 1a 16 Fe 1a 2.62 .
6 Co 1a 7 Fe 1a 2.69 .
6 Co 1a 8 Fe 1a 2.58 .
6 Co 1a 9 Fe 1a 2.49 .
6 Co 1a 10 Fe 1a 2.69 .
6 Co 1a 11 Fe 1a 2.69 .
6 Co 1a 12 Fe 1a 2.52 .
6 Co 1a 13 Fe 1a 2.58 .
6 Co 1a 14 Fe 1a 4.15 .
6 Co 1a 15 Fe 1a 2.51 .
6 Co 1a 16 Fe 1a 4.91 .
7 Fe 1a 8 Fe 1a 2.97 .
7 Fe 1a 9 Fe 1a 2.75 .
7 Fe 1a 10 Fe 1a 2.77 .
7 Fe 1a 11 Fe 1a 4.33 .
7 Fe 1a 12 Fe 1a 4.39 .
7 Fe 1a 13 Fe 1a 4.09 .
7 Fe 1a 14 Fe 1a 2.74 .
7 Fe 1a 15 Fe 1a 2.57 .
7 Fe 1a 16 Fe 1a 2.52 .
8 Fe 1a 9 Fe 1a 2.66 .
8 Fe 1a 10 Fe 1a 4.07 .
8 Fe 1a 11 Fe 1a 4.39 .
8 Fe 1a 12 Fe 1a 4.32 .
8 Fe 1a 13 Fe 1a 2.78 .
8 Fe 1a 14 Fe 1a 2.51 .
8 Fe 1a 15 Fe 1a 2.67 .
8 Fe 1a 16 Fe 1a 2.71 .
9 Fe 1a 10 Fe 1a 4.40 .
9 Fe 1a 11 Fe 1a 4.08 .
9 Fe 1a 12 Fe 1a 2.79 .
9 Fe 1a 13 Fe 1a 4.35 .
9 Fe 1a 14 Fe 1a 2.59 .
9 Fe 1a 15 Fe 1a 2.71 .
9 Fe 1a 16 Fe 1a 2.68 .
10 Fe 1a 11 Fe 1a 2.63 .
10 Fe 1a 12 Fe 1a 2.77 .
10 Fe 1a 13 Fe 1a 3.00 .
10 Fe 1a 14 Fe 1a 2.73 .
10 Fe 1a 15 Fe 1a 2.58 .
10 Fe 1a 16 Fe 1a 2.51 .
11 Fe 1a 12 Fe 1a 2.96 .
11 Fe 1a 13 Fe 1a 2.74 .
11 Fe 1a 14 Fe 1a 2.68 .
11 Fe 1a 15 Fe 1a 2.51 .
11 Fe 1a 16 Fe 1a 2.62 .
12 Fe 1a 13 Fe 1a 2.66 .
12 Fe 1a 14 Fe 1a 2.61 .
12 Fe 1a 15 Fe 1a 2.74 .
12 Fe 1a 16 Fe 1a 2.69 .
13 Fe 1a 14 Fe 1a 2.52 .
13 Fe 1a 15 Fe 1a 2.69 .
13 Fe 1a 16 Fe 1a 2.74 .
14 Fe 1a 15 Fe 1a 4.91 .
14 Fe 1a 16 Fe 1a 2.51 .
15 Fe 1a 16 Fe 1a 4.18 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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

You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: