Material:

FeCo2S

ID:

MMD-779

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

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

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

12

Structure search

AGA search

Lattice parameters:

a (Å)

4.9450

b (Å)

6.9620

c (Å)

5.2930

α (deg.)

90.000

β (deg.)

89.377

γ (deg.)

90.000

Volume (Å3)

182.212

Density (g/cm3)

7.501

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-67.8 meV/atom

Formation energy above hull

222.2 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

18.92 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

-0.21 MJ/m3 (= -0.24 meV/cell)

Magnetic anisotropy constant, Kb-c

0.27 MJ/m3 (= 0.31 meV/cell)

Magnetic anisotropy constant, Kb-a

0.48 MJ/m3 (= 0.55 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.42

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 S 1a 0.972240 0.000000 0.951290 0.01 . .
2 S 1b 0.270560 0.500000 0.113140 0.02 . .
3 S 1b 0.762360 0.500000 0.444540 0.02 . .
4 S 1a 0.456150 0.000000 0.612170 0.02 . .
5 Co 2c 0.349000 0.807350 0.931790 1.19 . .
6 Co 2c 0.349000 0.192650 0.931790 1.19 . .
7 Co 2c 0.884690 0.693040 0.130020 1.25 . .
8 Co 2c 0.884690 0.306960 0.130020 1.25 . .
9 Co 2c 0.386780 0.693570 0.432800 1.23 . .
10 Co 2c 0.386780 0.306430 0.432800 1.23 . .
11 Co 1a 0.138760 0.000000 0.328880 1.26 . .
12 Co 1b 0.587270 0.500000 0.825740 1.30 . .
13 Fe 2c 0.847430 0.800000 0.633500 2.31 . .
14 Fe 2c 0.847430 0.200000 0.633500 2.31 . .
15 Fe 1b 0.087730 0.500000 0.734720 2.23 . .
16 Fe 1a 0.641110 0.000000 0.232760 2.23 . .
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 1b 3.88 .
1 S 1a 3 S 1b 4.47 .
1 S 1a 4 S 1a 2.98 .
1 S 1a 5 Co 2c 2.30 .
1 S 1a 6 Co 2c 2.30 .
1 S 1a 7 Co 2c 2.37 .
1 S 1a 8 Co 2c 2.37 .
1 S 1a 9 Co 2c 3.92 .
1 S 1a 10 Co 2c 3.92 .
1 S 1a 11 Co 1a 2.17 .
1 S 1a 12 Co 1b 4.03 .
1 S 1a 13 Fe 2c 2.27 .
1 S 1a 14 Fe 2c 2.27 .
1 S 1a 15 Fe 1b 3.71 .
1 S 1a 16 Fe 1a 2.20 .
2 S 1b 3 S 1b 3.01 .
2 S 1b 4 S 1a 4.47 .
2 S 1b 5 Co 2c 2.38 .
2 S 1b 6 Co 2c 2.38 .
2 S 1b 7 Co 2c 2.33 .
2 S 1b 8 Co 2c 2.33 .
2 S 1b 9 Co 2c 2.24 .
2 S 1b 10 Co 2c 2.24 .
2 S 1b 11 Co 1a 3.72 .
2 S 1b 12 Co 1b 2.17 .
2 S 1b 13 Fe 2c 3.91 .
2 S 1b 14 Fe 2c 3.91 .
2 S 1b 15 Fe 1b 2.21 .
2 S 1b 16 Fe 1a 3.99 .
3 S 1b 4 S 1a 3.89 .
3 S 1b 5 Co 2c 3.91 .
3 S 1b 6 Co 2c 3.91 .
3 S 1b 7 Co 2c 2.22 .
3 S 1b 8 Co 2c 2.22 .
3 S 1b 9 Co 2c 2.30 .
3 S 1b 10 Co 2c 2.30 .
3 S 1b 11 Co 1a 3.99 .
3 S 1b 12 Co 1b 2.19 .
3 S 1b 13 Fe 2c 2.36 .
3 S 1b 14 Fe 2c 2.36 .
3 S 1b 15 Fe 1b 2.24 .
3 S 1b 16 Fe 1a 3.71 .
4 S 1a 5 Co 2c 2.22 .
4 S 1a 6 Co 2c 2.22 .
4 S 1a 7 Co 2c 3.93 .
4 S 1a 8 Co 2c 3.93 .
4 S 1a 9 Co 2c 2.36 .
4 S 1a 10 Co 2c 2.36 .
4 S 1a 11 Co 1a 2.18 .
4 S 1a 12 Co 1b 3.72 .
4 S 1a 13 Fe 2c 2.39 .
4 S 1a 14 Fe 2c 2.39 .
4 S 1a 15 Fe 1b 3.98 .
4 S 1a 16 Fe 1a 2.20 .
5 Co 2c 6 Co 2c 2.68 .
5 Co 2c 7 Co 2c 2.64 .
5 Co 2c 8 Co 2c 4.29 .
5 Co 2c 9 Co 2c 2.76 .
5 Co 2c 10 Co 2c 4.37 .
5 Co 2c 11 Co 1a 2.69 .
5 Co 2c 12 Co 1b 2.50 .
5 Co 2c 13 Fe 2c 2.91 .
5 Co 2c 14 Fe 2c 3.99 .
5 Co 2c 15 Fe 1b 2.71 .
5 Co 2c 16 Fe 1a 2.54 .
6 Co 2c 7 Co 2c 4.29 .
6 Co 2c 8 Co 2c 2.64 .
6 Co 2c 9 Co 2c 4.37 .
6 Co 2c 10 Co 2c 2.76 .
6 Co 2c 11 Co 1a 2.69 .
6 Co 2c 12 Co 1b 2.50 .
6 Co 2c 13 Fe 2c 3.99 .
6 Co 2c 14 Fe 2c 2.91 .
6 Co 2c 15 Fe 1b 2.71 .
6 Co 2c 16 Fe 1a 2.54 .
7 Co 2c 8 Co 2c 2.69 .
7 Co 2c 9 Co 2c 2.92 .
7 Co 2c 10 Co 2c 3.97 .
7 Co 2c 11 Co 1a 2.70 .
7 Co 2c 12 Co 1b 2.57 .
7 Co 2c 13 Fe 2c 2.74 .
7 Co 2c 14 Fe 2c 4.33 .
7 Co 2c 15 Fe 1b 2.67 .
7 Co 2c 16 Fe 1a 2.51 .
8 Co 2c 9 Co 2c 3.97 .
8 Co 2c 10 Co 2c 2.92 .
8 Co 2c 11 Co 1a 2.70 .
8 Co 2c 12 Co 1b 2.57 .
8 Co 2c 13 Fe 2c 4.33 .
8 Co 2c 14 Fe 2c 2.74 .
8 Co 2c 15 Fe 1b 2.67 .
8 Co 2c 16 Fe 1a 2.51 .
9 Co 2c 10 Co 2c 2.70 .
9 Co 2c 11 Co 1a 2.52 .
9 Co 2c 12 Co 1b 2.68 .
9 Co 2c 13 Fe 2c 2.63 .
9 Co 2c 14 Fe 2c 4.26 .
9 Co 2c 15 Fe 1b 2.55 .
9 Co 2c 16 Fe 1a 2.69 .
10 Co 2c 11 Co 1a 2.52 .
10 Co 2c 12 Co 1b 2.68 .
10 Co 2c 13 Fe 2c 4.26 .
10 Co 2c 14 Fe 2c 2.63 .
10 Co 2c 15 Fe 1b 2.55 .
10 Co 2c 16 Fe 1a 2.69 .
11 Co 1a 12 Co 1b 4.90 .
11 Co 1a 13 Fe 2c 2.56 .
11 Co 1a 14 Fe 2c 2.56 .
11 Co 1a 15 Fe 1b 4.10 .
11 Co 1a 16 Fe 1a 2.52 .
12 Co 1b 13 Fe 2c 2.65 .
12 Co 1b 14 Fe 2c 2.65 .
12 Co 1b 15 Fe 1b 2.52 .
12 Co 1b 16 Fe 1a 4.10 .
13 Fe 2c 14 Fe 2c 2.78 .
13 Fe 2c 15 Fe 1b 2.46 .
13 Fe 2c 16 Fe 1a 2.74 .
14 Fe 2c 15 Fe 1b 2.46 .
14 Fe 2c 16 Fe 1a 2.74 .
15 Fe 1b 16 Fe 1a 4.88 .
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) = (10, 8, 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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