Material:

FeCo2S

ID:

MMD-781

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

7

Hermann-Mauguin

Pc

Hall

P -2yc

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

8

Structure search

AGA search

Lattice parameters:

a (Å)

6.9710

b (Å)

4.9350

c (Å)

8.8050

α (deg.)

90.000

β (deg.)

37.030

γ (deg.)

90.000

Volume (Å3)

182.422

Density (g/cm3)

7.492

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-68.4 meV/atom

Formation energy above hull

221.6 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

19.02 μB/cell

Averaged magnetic moment

1.19 μB/atom

Magnetic polarization, Js = μ0Ms

1.22 T (= 970.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.37 MJ/m3 (= 0.42 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.04 MJ/m3 (= -0.05 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.41 MJ/m3 (= -0.47 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.56

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 S 2a 0.953930 0.908310 0.050240 0.02 . .
2 S 2a 0.953930 0.091690 0.550240 0.02 . .
3 S 2a 0.613120 0.604340 0.885480 0.01 . .
4 S 2a 0.613120 0.395660 0.385480 0.01 . .
5 Co 2a 0.439160 0.014590 0.368350 1.18 . .
6 Co 2a 0.439160 0.985410 0.868350 1.18 . .
7 Co 2a 0.128650 0.480540 0.567760 1.25 . .
8 Co 2a 0.128650 0.519460 0.067760 1.25 . .
9 Co 2a 0.823110 0.979750 0.870800 1.27 . .
10 Co 2a 0.823110 0.020250 0.370800 1.27 . .
11 Co 2a 0.233380 0.224080 0.764860 1.28 . .
12 Co 2a 0.233380 0.775920 0.264860 1.28 . .
13 Fe 2a 0.731760 0.518460 0.069740 2.33 . .
14 Fe 2a 0.731760 0.481540 0.569740 2.33 . .
15 Fe 2a 0.326690 0.276690 0.173050 2.24 . .
16 Fe 2a 0.326690 0.723310 0.673050 2.24 . .
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 2a 2 S 2a 4.45 .
1 S 2a 3 S 2a 3.85 .
1 S 2a 4 S 2a 2.99 .
1 S 2a 5 Co 2a 2.22 .
1 S 2a 6 Co 2a 2.35 .
1 S 2a 7 Co 2a 3.97 .
1 S 2a 8 Co 2a 2.34 .
1 S 2a 9 Co 2a 2.40 .
1 S 2a 10 Co 2a 2.23 .
1 S 2a 11 Co 2a 2.17 .
1 S 2a 12 Co 2a 3.70 .
1 S 2a 13 Fe 2a 2.39 .
1 S 2a 14 Fe 2a 3.89 .
1 S 2a 15 Fe 2a 3.96 .
1 S 2a 16 Fe 2a 2.20 .
2 S 2a 3 S 2a 2.99 .
2 S 2a 4 S 2a 3.85 .
2 S 2a 5 Co 2a 2.35 .
2 S 2a 6 Co 2a 2.22 .
2 S 2a 7 Co 2a 2.34 .
2 S 2a 8 Co 2a 3.97 .
2 S 2a 9 Co 2a 2.23 .
2 S 2a 10 Co 2a 2.40 .
2 S 2a 11 Co 2a 3.70 .
2 S 2a 12 Co 2a 2.17 .
2 S 2a 13 Fe 2a 3.89 .
2 S 2a 14 Fe 2a 2.39 .
2 S 2a 15 Fe 2a 2.20 .
2 S 2a 16 Fe 2a 3.96 .
3 S 2a 4 S 2a 4.48 .
3 S 2a 5 Co 2a 3.93 .
3 S 2a 6 Co 2a 2.31 .
3 S 2a 7 Co 2a 2.25 .
3 S 2a 8 Co 2a 2.35 .
3 S 2a 9 Co 2a 2.30 .
3 S 2a 10 Co 2a 3.90 .
3 S 2a 11 Co 2a 4.00 .
3 S 2a 12 Co 2a 2.18 .
3 S 2a 13 Fe 2a 2.37 .
3 S 2a 14 Fe 2a 2.26 .
3 S 2a 15 Fe 2a 2.22 .
3 S 2a 16 Fe 2a 3.71 .
4 S 2a 5 Co 2a 2.31 .
4 S 2a 6 Co 2a 3.93 .
4 S 2a 7 Co 2a 2.35 .
4 S 2a 8 Co 2a 2.25 .
4 S 2a 9 Co 2a 3.90 .
4 S 2a 10 Co 2a 2.30 .
4 S 2a 11 Co 2a 2.18 .
4 S 2a 12 Co 2a 4.00 .
4 S 2a 13 Fe 2a 2.26 .
4 S 2a 14 Fe 2a 2.37 .
4 S 2a 15 Fe 2a 3.71 .
4 S 2a 16 Fe 2a 2.22 .
5 Co 2a 6 Co 2a 4.36 .
5 Co 2a 7 Co 2a 2.64 .
5 Co 2a 8 Co 2a 3.97 .
5 Co 2a 9 Co 2a 2.77 .
5 Co 2a 10 Co 2a 2.69 .
5 Co 2a 11 Co 2a 2.71 .
5 Co 2a 12 Co 2a 2.52 .
5 Co 2a 13 Fe 2a 2.92 .
5 Co 2a 14 Fe 2a 4.29 .
5 Co 2a 15 Fe 2a 2.72 .
5 Co 2a 16 Fe 2a 2.55 .
6 Co 2a 7 Co 2a 3.97 .
6 Co 2a 8 Co 2a 2.64 .
6 Co 2a 9 Co 2a 2.69 .
6 Co 2a 10 Co 2a 2.77 .
6 Co 2a 11 Co 2a 2.52 .
6 Co 2a 12 Co 2a 2.71 .
6 Co 2a 13 Fe 2a 4.29 .
6 Co 2a 14 Fe 2a 2.92 .
6 Co 2a 15 Fe 2a 2.55 .
6 Co 2a 16 Fe 2a 2.72 .
7 Co 2a 8 Co 2a 4.36 .
7 Co 2a 9 Co 2a 2.94 .
7 Co 2a 10 Co 2a 4.27 .
7 Co 2a 11 Co 2a 2.68 .
7 Co 2a 12 Co 2a 2.58 .
7 Co 2a 13 Fe 2a 2.74 .
7 Co 2a 14 Fe 2a 2.75 .
7 Co 2a 15 Fe 2a 2.71 .
7 Co 2a 16 Fe 2a 2.50 .
8 Co 2a 9 Co 2a 4.27 .
8 Co 2a 10 Co 2a 2.94 .
8 Co 2a 11 Co 2a 2.58 .
8 Co 2a 12 Co 2a 2.68 .
8 Co 2a 13 Fe 2a 2.75 .
8 Co 2a 14 Fe 2a 2.74 .
8 Co 2a 15 Fe 2a 2.50 .
8 Co 2a 16 Fe 2a 2.71 .
9 Co 2a 10 Co 2a 4.36 .
9 Co 2a 11 Co 2a 2.50 .
9 Co 2a 12 Co 2a 2.68 .
9 Co 2a 13 Fe 2a 2.62 .
9 Co 2a 14 Fe 2a 4.02 .
9 Co 2a 15 Fe 2a 2.55 .
9 Co 2a 16 Fe 2a 2.68 .
10 Co 2a 11 Co 2a 2.68 .
10 Co 2a 12 Co 2a 2.50 .
10 Co 2a 13 Fe 2a 4.02 .
10 Co 2a 14 Fe 2a 2.62 .
10 Co 2a 15 Fe 2a 2.68 .
10 Co 2a 16 Fe 2a 2.55 .
11 Co 2a 12 Co 2a 4.89 .
11 Co 2a 13 Fe 2a 2.56 .
11 Co 2a 14 Fe 2a 2.67 .
11 Co 2a 15 Fe 2a 4.08 .
11 Co 2a 16 Fe 2a 2.51 .
12 Co 2a 13 Fe 2a 2.67 .
12 Co 2a 14 Fe 2a 2.56 .
12 Co 2a 15 Fe 2a 2.51 .
12 Co 2a 16 Fe 2a 4.08 .
13 Fe 2a 14 Fe 2a 4.36 .
13 Fe 2a 15 Fe 2a 2.47 .
13 Fe 2a 16 Fe 2a 2.70 .
14 Fe 2a 15 Fe 2a 2.70 .
14 Fe 2a 16 Fe 2a 2.47 .
15 Fe 2a 16 Fe 2a 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) = (12, 10, 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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