Material:

FeCo2S

ID:

MMD-778

Explore database:

Compounds with the same formula: FeCo2S (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

FeCo2S

The number of formula units per unit cell

4

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)

5.2950

b (Å)

6.9700

c (Å)

4.9380

α (deg.)

89.992

β (deg.)

90.396

γ (deg.)

89.995

Volume (Å3)

182.238

Density (g/cm3)

7.500

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-67.2 meV/atom

Formation energy above hull

222.8 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: FeCo2S

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

18.89 μB/cell

Averaged magnetic moment

1.18 μB/atom

Magnetic polarization, Js = μ0Ms

1.21 T (= 962.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.02 MJ/m3 (= 0.02 meV/cell)

Magnetic anisotropy constant, Kb-c

0.33 MJ/m3 (= 0.37 meV/cell)

Magnetic anisotropy constant, Kb-a

0.30 MJ/m3 (= 0.35 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.13

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 S 1a 0.945840 0.998650 0.968440 0.01 . .
2 S 1a 0.612840 0.003760 0.462860 0.01 . .
3 S 1a 0.449190 0.503650 0.763100 0.01 . .
4 S 1a 0.114880 0.497950 0.270860 0.02 . .
5 Co 1a 0.432950 0.307990 0.383110 1.20 . .
6 Co 1a 0.632400 0.194680 0.845000 1.24 . .
7 Co 1a 0.937260 0.194670 0.346270 1.24 . .
8 Co 1a 0.631420 0.808440 0.846190 1.20 . .
9 Co 1a 0.429250 0.693700 0.386960 1.22 . .
10 Co 1a 0.128540 0.696770 0.882190 1.29 . .
11 Co 1a 0.825080 0.497820 0.587810 1.31 . .
12 Co 1a 0.326350 0.999270 0.144770 1.30 . .
13 Fe 1a 0.133090 0.302200 0.882940 2.30 . .
14 Fe 1a 0.930600 0.800940 0.349640 2.24 . .
15 Fe 1a 0.235190 0.998740 0.645340 2.22 . .
16 Fe 1a 0.734850 0.500670 0.086290 2.22 . .
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 3.02 .
1 S 1a 3 S 1a 4.45 .
1 S 1a 4 S 1a 3.89 .
1 S 1a 5 Co 1a 3.93 .
1 S 1a 6 Co 1a 2.23 .
1 S 1a 7 Co 1a 2.31 .
1 S 1a 8 Co 1a 2.21 .
1 S 1a 9 Co 1a 3.91 .
1 S 1a 10 Co 1a 2.36 .
1 S 1a 11 Co 1a 4.00 .
1 S 1a 12 Co 1a 2.19 .
1 S 1a 13 Fe 1a 2.38 .
1 S 1a 14 Fe 1a 2.33 .
1 S 1a 15 Fe 1a 2.22 .
1 S 1a 16 Fe 1a 3.69 .
2 S 1a 3 S 1a 3.89 .
2 S 1a 4 S 1a 4.44 .
2 S 1a 5 Co 1a 2.36 .
2 S 1a 6 Co 1a 2.31 .
2 S 1a 7 Co 1a 2.25 .
2 S 1a 8 Co 1a 2.33 .
2 S 1a 9 Co 1a 2.40 .
2 S 1a 10 Co 1a 3.94 .
2 S 1a 11 Co 1a 3.67 .
2 S 1a 12 Co 1a 2.18 .
2 S 1a 13 Fe 1a 3.89 .
2 S 1a 14 Fe 1a 2.27 .
2 S 1a 15 Fe 1a 2.20 .
2 S 1a 16 Fe 1a 3.99 .
3 S 1a 4 S 1a 3.00 .
3 S 1a 5 Co 1a 2.32 .
3 S 1a 6 Co 1a 2.40 .
3 S 1a 7 Co 1a 3.95 .
3 S 1a 8 Co 1a 2.37 .
3 S 1a 9 Co 1a 2.28 .
3 S 1a 10 Co 1a 2.25 .
3 S 1a 11 Co 1a 2.18 .
3 S 1a 12 Co 1a 3.99 .
3 S 1a 13 Fe 1a 2.27 .
3 S 1a 14 Fe 1a 3.88 .
3 S 1a 15 Fe 1a 3.68 .
3 S 1a 16 Fe 1a 2.19 .
4 S 1a 5 Co 1a 2.21 .
4 S 1a 6 Co 1a 3.92 .
4 S 1a 7 Co 1a 2.34 .
4 S 1a 8 Co 1a 3.94 .
4 S 1a 9 Co 1a 2.22 .
4 S 1a 10 Co 1a 2.37 .
4 S 1a 11 Co 1a 2.20 .
4 S 1a 12 Co 1a 3.71 .
4 S 1a 13 Fe 1a 2.35 .
4 S 1a 14 Fe 1a 2.36 .
4 S 1a 15 Fe 1a 3.99 .
4 S 1a 16 Fe 1a 2.20 .
5 Co 1a 6 Co 1a 2.63 .
5 Co 1a 7 Co 1a 2.75 .
5 Co 1a 8 Co 1a 4.29 .
5 Co 1a 9 Co 1a 2.69 .
5 Co 1a 10 Co 1a 4.00 .
5 Co 1a 11 Co 1a 2.66 .
5 Co 1a 12 Co 1a 2.52 .
5 Co 1a 13 Fe 1a 2.93 .
5 Co 1a 14 Fe 1a 4.33 .
5 Co 1a 15 Fe 1a 2.73 .
5 Co 1a 16 Fe 1a 2.56 .
6 Co 1a 7 Co 1a 2.95 .
6 Co 1a 8 Co 1a 2.69 .
6 Co 1a 9 Co 1a 4.28 .
6 Co 1a 10 Co 1a 4.36 .
6 Co 1a 11 Co 1a 2.67 .
6 Co 1a 12 Co 1a 2.59 .
6 Co 1a 13 Fe 1a 2.76 .
6 Co 1a 14 Fe 1a 4.01 .
6 Co 1a 15 Fe 1a 2.69 .
6 Co 1a 16 Fe 1a 2.50 .
7 Co 1a 8 Co 1a 3.99 .
7 Co 1a 9 Co 1a 4.35 .
7 Co 1a 10 Co 1a 4.28 .
7 Co 1a 11 Co 1a 2.50 .
7 Co 1a 12 Co 1a 2.67 .
7 Co 1a 13 Fe 1a 2.63 .
7 Co 1a 14 Fe 1a 2.74 .
7 Co 1a 15 Fe 1a 2.55 .
7 Co 1a 16 Fe 1a 2.71 .
8 Co 1a 9 Co 1a 2.63 .
8 Co 1a 10 Co 1a 2.75 .
8 Co 1a 11 Co 1a 2.72 .
8 Co 1a 12 Co 1a 2.57 .
8 Co 1a 13 Fe 1a 4.34 .
8 Co 1a 14 Fe 1a 2.93 .
8 Co 1a 15 Fe 1a 2.67 .
8 Co 1a 16 Fe 1a 2.51 .
9 Co 1a 10 Co 1a 2.93 .
9 Co 1a 11 Co 1a 2.69 .
9 Co 1a 12 Co 1a 2.50 .
9 Co 1a 13 Fe 1a 3.99 .
9 Co 1a 14 Fe 1a 2.75 .
9 Co 1a 15 Fe 1a 2.69 .
9 Co 1a 16 Fe 1a 2.58 .
10 Co 1a 11 Co 1a 2.57 .
10 Co 1a 12 Co 1a 2.68 .
10 Co 1a 13 Fe 1a 2.75 .
10 Co 1a 14 Fe 1a 2.64 .
10 Co 1a 15 Fe 1a 2.47 .
10 Co 1a 16 Fe 1a 2.69 .
11 Co 1a 12 Co 1a 4.87 .
11 Co 1a 13 Fe 1a 2.57 .
11 Co 1a 14 Fe 1a 2.48 .
11 Co 1a 15 Fe 1a 4.11 .
11 Co 1a 16 Fe 1a 2.51 .
12 Co 1a 13 Fe 1a 2.68 .
12 Co 1a 14 Fe 1a 2.71 .
12 Co 1a 15 Fe 1a 2.51 .
12 Co 1a 16 Fe 1a 4.10 .
13 Fe 1a 14 Fe 1a 4.31 .
13 Fe 1a 15 Fe 1a 2.48 .
13 Fe 1a 16 Fe 1a 2.72 .
14 Fe 1a 15 Fe 1a 2.57 .
14 Fe 1a 16 Fe 1a 2.67 .
15 Fe 1a 16 Fe 1a 4.87 .
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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