Material:

FeCo2S

ID:

MMD-780

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)

4.9390

b (Å)

6.9580

c (Å)

5.2910

α (deg.)

90.000

β (deg.)

89.967

γ (deg.)

90.000

Volume (Å3)

181.828

Density (g/cm3)

7.517

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-67.3 meV/atom

Formation energy above hull

222.7 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: 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

18.67 μB/cell

Averaged magnetic moment

1.17 μB/atom

Magnetic polarization, Js = μ0Ms

1.20 T (= 954.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.20 MJ/m3 (= -0.22 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.07 MJ/m3 (= -0.08 meV/cell)

Magnetic anisotropy constant, Kb-a

0.12 MJ/m3 (= 0.14 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 0.034340 0.000000 0.052520 0.01 . .
2 S 1b 0.233140 0.500000 0.554210 0.01 . .
3 S 1a 0.530500 0.000000 0.379290 0.01 . .
4 S 1b 0.733530 0.500000 0.888610 0.01 . .
5 Co 2c 0.117390 0.307330 0.868150 1.18 . .
6 Co 2c 0.117390 0.692670 0.868150 1.18 . .
7 Co 2c 0.657150 0.193010 0.065480 1.20 . .
8 Co 2c 0.657150 0.806990 0.065480 1.20 . .
9 Co 2c 0.147090 0.193040 0.372720 1.22 . .
10 Co 2c 0.147090 0.806960 0.372720 1.22 . .
11 Co 1a 0.852020 0.000000 0.676370 1.36 . .
12 Co 1b 0.414750 0.500000 0.176840 1.30 . .
13 Fe 2c 0.620300 0.299300 0.565370 2.27 . .
14 Fe 2c 0.620300 0.700700 0.565370 2.27 . .
15 Fe 1b 0.914790 0.500000 0.265620 2.16 . .
16 Fe 1a 0.351090 0.000000 0.763470 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 1b 4.47 .
1 S 1a 3 S 1a 3.00 .
1 S 1a 4 S 1b 3.88 .
1 S 1a 5 Co 2c 2.39 .
1 S 1a 6 Co 2c 2.39 .
1 S 1a 7 Co 2c 2.30 .
1 S 1a 8 Co 2c 2.30 .
1 S 1a 9 Co 2c 2.23 .
1 S 1a 10 Co 2c 2.23 .
1 S 1a 11 Co 1a 2.18 .
1 S 1a 12 Co 1b 4.01 .
1 S 1a 13 Fe 2c 3.89 .
1 S 1a 14 Fe 2c 3.89 .
1 S 1a 15 Fe 1b 3.70 .
1 S 1a 16 Fe 1a 2.19 .
2 S 1b 3 S 1a 3.89 .
2 S 1b 4 S 1b 3.04 .
2 S 1b 5 Co 2c 2.21 .
2 S 1b 6 Co 2c 2.21 .
2 S 1b 7 Co 2c 3.95 .
2 S 1b 8 Co 2c 3.95 .
2 S 1b 9 Co 2c 2.38 .
2 S 1b 10 Co 2c 2.38 .
2 S 1b 11 Co 1a 4.01 .
2 S 1b 12 Co 1b 2.19 .
2 S 1b 13 Fe 2c 2.37 .
2 S 1b 14 Fe 2c 2.37 .
2 S 1b 15 Fe 1b 2.19 .
2 S 1b 16 Fe 1a 3.70 .
3 S 1a 4 S 1b 4.45 .
3 S 1a 5 Co 2c 3.93 .
3 S 1a 6 Co 2c 3.93 .
3 S 1a 7 Co 2c 2.22 .
3 S 1a 8 Co 2c 2.22 .
3 S 1a 9 Co 2c 2.32 .
3 S 1a 10 Co 2c 2.32 .
3 S 1a 11 Co 1a 2.24 .
3 S 1a 12 Co 1b 3.68 .
3 S 1a 13 Fe 2c 2.35 .
3 S 1a 14 Fe 2c 2.35 .
3 S 1a 15 Fe 1b 4.01 .
3 S 1a 16 Fe 1a 2.22 .
4 S 1b 5 Co 2c 2.32 .
4 S 1b 6 Co 2c 2.32 .
4 S 1b 7 Co 2c 2.36 .
4 S 1b 8 Co 2c 2.36 .
4 S 1b 9 Co 2c 3.91 .
4 S 1b 10 Co 2c 3.91 .
4 S 1b 11 Co 1a 3.70 .
4 S 1b 12 Co 1b 2.19 .
4 S 1b 13 Fe 2c 2.28 .
4 S 1b 14 Fe 2c 2.28 .
4 S 1b 15 Fe 1b 2.19 .
4 S 1b 16 Fe 1a 4.01 .
5 Co 2c 6 Co 2c 2.68 .
5 Co 2c 7 Co 2c 2.62 .
5 Co 2c 8 Co 2c 4.28 .
5 Co 2c 9 Co 2c 2.74 .
5 Co 2c 10 Co 2c 4.36 .
5 Co 2c 11 Co 1a 2.71 .
5 Co 2c 12 Co 1b 2.57 .
5 Co 2c 13 Fe 2c 2.93 .
5 Co 2c 14 Fe 2c 4.01 .
5 Co 2c 15 Fe 1b 2.69 .
5 Co 2c 16 Fe 1a 2.49 .
6 Co 2c 7 Co 2c 4.28 .
6 Co 2c 8 Co 2c 2.62 .
6 Co 2c 9 Co 2c 4.36 .
6 Co 2c 10 Co 2c 2.74 .
6 Co 2c 11 Co 1a 2.71 .
6 Co 2c 12 Co 1b 2.57 .
6 Co 2c 13 Fe 2c 4.01 .
6 Co 2c 14 Fe 2c 2.93 .
6 Co 2c 15 Fe 1b 2.69 .
6 Co 2c 16 Fe 1a 2.49 .
7 Co 2c 8 Co 2c 2.69 .
7 Co 2c 9 Co 2c 2.92 .
7 Co 2c 10 Co 2c 3.96 .
7 Co 2c 11 Co 1a 2.64 .
7 Co 2c 12 Co 1b 2.52 .
7 Co 2c 13 Fe 2c 2.75 .
7 Co 2c 14 Fe 2c 4.33 .
7 Co 2c 15 Fe 1b 2.70 .
7 Co 2c 16 Fe 1a 2.58 .
8 Co 2c 9 Co 2c 3.96 .
8 Co 2c 10 Co 2c 2.92 .
8 Co 2c 11 Co 1a 2.64 .
8 Co 2c 12 Co 1b 2.52 .
8 Co 2c 13 Fe 2c 4.33 .
8 Co 2c 14 Fe 2c 2.75 .
8 Co 2c 15 Fe 1b 2.70 .
8 Co 2c 16 Fe 1a 2.58 .
9 Co 2c 10 Co 2c 2.69 .
9 Co 2c 11 Co 1a 2.55 .
9 Co 2c 12 Co 1b 2.72 .
9 Co 2c 13 Fe 2c 2.66 .
9 Co 2c 14 Fe 2c 4.27 .
9 Co 2c 15 Fe 1b 2.49 .
9 Co 2c 16 Fe 1a 2.66 .
10 Co 2c 11 Co 1a 2.55 .
10 Co 2c 12 Co 1b 2.72 .
10 Co 2c 13 Fe 2c 4.27 .
10 Co 2c 14 Fe 2c 2.66 .
10 Co 2c 15 Fe 1b 2.49 .
10 Co 2c 16 Fe 1a 2.66 .
11 Co 1a 12 Co 1b 4.87 .
11 Co 1a 13 Fe 2c 2.45 .
11 Co 1a 14 Fe 2c 2.45 .
11 Co 1a 15 Fe 1b 4.11 .
11 Co 1a 16 Fe 1a 2.51 .
12 Co 1b 13 Fe 2c 2.68 .
12 Co 1b 14 Fe 2c 2.68 .
12 Co 1b 15 Fe 1b 2.51 .
12 Co 1b 16 Fe 1a 4.12 .
13 Fe 2c 14 Fe 2c 2.79 .
13 Fe 2c 15 Fe 1b 2.56 .
13 Fe 2c 16 Fe 1a 2.68 .
14 Fe 2c 15 Fe 1b 2.56 .
14 Fe 2c 16 Fe 1a 2.68 .
15 Fe 1b 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) = (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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