Material:

Fe2CoS

ID:

MMD-787

Explore database:

Compounds with the same formula: Fe2CoS (7 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

4

Hermann-Mauguin

P2_1

Hall

P 2yb

Point group

2

Structure data:

Normalized formula

Fe2CoS

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)

4.9550

b (Å)

5.3390

c (Å)

7.0370

α (deg.)

90.000

β (deg.)

90.293

γ (deg.)

90.000

Volume (Å3)

186.160

Density (g/cm3)

7.232

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-94.7 meV/atom

Formation energy above hull

194.1 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe2CoS

7 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

23.33 μB/cell

Averaged magnetic moment

1.46 μB/atom

Magnetic polarization, Js = μ0Ms

1.46 T (= 1161.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.79 MJ/m3 (= -0.92 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.67 MJ/m3 (= -0.78 meV/cell)

Magnetic anisotropy constant, Kb-a

0.12 MJ/m3 (= 0.14 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.68

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 S 2a 0.900130 0.950170 0.749500 0.01 . .
2 S 2a 0.099870 0.450170 0.250500 0.01 . .
3 S 2a 0.588170 0.111410 0.255840 0.02 . .
4 S 2a 0.411830 0.611410 0.744160 0.02 . .
5 Co 2a 0.517910 0.932280 0.558060 1.25 . .
6 Co 2a 0.482090 0.432280 0.441940 1.25 . .
7 Co 2a 0.721040 0.322980 0.749130 1.25 . .
8 Co 2a 0.278960 0.822980 0.250870 1.25 . .
9 Fe 2a 0.982940 0.130180 0.448050 2.33 . .
10 Fe 2a 0.017060 0.630180 0.551950 2.33 . .
11 Fe 2a 0.987050 0.126460 0.051830 2.34 . .
12 Fe 2a 0.012950 0.626460 0.948170 2.34 . .
13 Fe 2a 0.514870 0.938220 0.949330 2.32 . .
14 Fe 2a 0.485130 0.438220 0.050670 2.32 . .
15 Fe 2a 0.776780 0.738030 0.250440 2.16 . .
16 Fe 2a 0.223220 0.238030 0.749560 2.16 . .
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 4.52 .
1 S 2a 3 S 2a 3.89 .
1 S 2a 4 S 2a 3.02 .
1 S 2a 5 Co 2a 2.32 .
1 S 2a 6 Co 2a 3.94 .
1 S 2a 7 Co 2a 2.18 .
1 S 2a 8 Co 2a 4.05 .
1 S 2a 9 Fe 2a 2.37 .
1 S 2a 10 Fe 2a 2.28 .
1 S 2a 11 Fe 2a 2.36 .
1 S 2a 12 Fe 2a 2.29 .
1 S 2a 13 Fe 2a 2.38 .
1 S 2a 14 Fe 2a 3.94 .
1 S 2a 15 Fe 2a 3.74 .
1 S 2a 16 Fe 2a 2.22 .
2 S 2a 3 S 2a 3.02 .
2 S 2a 4 S 2a 3.89 .
2 S 2a 5 Co 2a 3.94 .
2 S 2a 6 Co 2a 2.32 .
2 S 2a 7 Co 2a 4.05 .
2 S 2a 8 Co 2a 2.18 .
2 S 2a 9 Fe 2a 2.28 .
2 S 2a 10 Fe 2a 2.37 .
2 S 2a 11 Fe 2a 2.29 .
2 S 2a 12 Fe 2a 2.36 .
2 S 2a 13 Fe 2a 3.94 .
2 S 2a 14 Fe 2a 2.38 .
2 S 2a 15 Fe 2a 2.22 .
2 S 2a 16 Fe 2a 3.74 .
3 S 2a 4 S 2a 4.44 .
3 S 2a 5 Co 2a 2.36 .
3 S 2a 6 Co 2a 2.22 .
3 S 2a 7 Co 2a 3.71 .
3 S 2a 8 Co 2a 2.17 .
3 S 2a 9 Fe 2a 2.37 .
3 S 2a 10 Fe 2a 3.93 .
3 S 2a 11 Fe 2a 2.45 .
3 S 2a 12 Fe 2a 3.98 .
3 S 2a 13 Fe 2a 2.37 .
3 S 2a 14 Fe 2a 2.32 .
3 S 2a 15 Fe 2a 2.20 .
3 S 2a 16 Fe 2a 3.98 .
4 S 2a 5 Co 2a 2.22 .
4 S 2a 6 Co 2a 2.36 .
4 S 2a 7 Co 2a 2.17 .
4 S 2a 8 Co 2a 3.71 .
4 S 2a 9 Fe 2a 3.93 .
4 S 2a 10 Fe 2a 2.37 .
4 S 2a 11 Fe 2a 3.98 .
4 S 2a 12 Fe 2a 2.45 .
4 S 2a 13 Fe 2a 2.32 .
4 S 2a 14 Fe 2a 2.37 .
4 S 2a 15 Fe 2a 3.98 .
4 S 2a 16 Fe 2a 2.20 .
5 Co 2a 6 Co 2a 2.80 .
5 Co 2a 7 Co 2a 2.68 .
5 Co 2a 8 Co 2a 2.53 .
5 Co 2a 9 Fe 2a 2.65 .
5 Co 2a 10 Fe 2a 2.95 .
5 Co 2a 11 Fe 2a 4.30 .
5 Co 2a 12 Fe 2a 4.02 .
5 Co 2a 13 Fe 2a 2.75 .
5 Co 2a 14 Fe 2a 4.36 .
5 Co 2a 15 Fe 2a 2.73 .
5 Co 2a 16 Fe 2a 2.58 .
6 Co 2a 7 Co 2a 2.53 .
6 Co 2a 8 Co 2a 2.68 .
6 Co 2a 9 Fe 2a 2.95 .
6 Co 2a 10 Fe 2a 2.65 .
6 Co 2a 11 Fe 2a 4.02 .
6 Co 2a 12 Fe 2a 4.30 .
6 Co 2a 13 Fe 2a 4.36 .
6 Co 2a 14 Fe 2a 2.75 .
6 Co 2a 15 Fe 2a 2.58 .
6 Co 2a 16 Fe 2a 2.73 .
7 Co 2a 8 Co 2a 4.91 .
7 Co 2a 9 Fe 2a 2.69 .
7 Co 2a 10 Fe 2a 2.61 .
7 Co 2a 11 Fe 2a 2.71 .
7 Co 2a 12 Fe 2a 2.58 .
7 Co 2a 13 Fe 2a 2.69 .
7 Co 2a 14 Fe 2a 2.50 .
7 Co 2a 15 Fe 2a 4.16 .
7 Co 2a 16 Fe 2a 2.51 .
8 Co 2a 9 Fe 2a 2.61 .
8 Co 2a 10 Fe 2a 2.69 .
8 Co 2a 11 Fe 2a 2.58 .
8 Co 2a 12 Fe 2a 2.71 .
8 Co 2a 13 Fe 2a 2.50 .
8 Co 2a 14 Fe 2a 2.69 .
8 Co 2a 15 Fe 2a 2.51 .
8 Co 2a 16 Fe 2a 4.16 .
9 Fe 2a 10 Fe 2a 2.77 .
9 Fe 2a 11 Fe 2a 2.79 .
9 Fe 2a 12 Fe 2a 4.41 .
9 Fe 2a 13 Fe 2a 4.32 .
9 Fe 2a 14 Fe 2a 4.07 .
9 Fe 2a 15 Fe 2a 2.71 .
9 Fe 2a 16 Fe 2a 2.49 .
10 Fe 2a 11 Fe 2a 4.41 .
10 Fe 2a 12 Fe 2a 2.79 .
10 Fe 2a 13 Fe 2a 4.07 .
10 Fe 2a 14 Fe 2a 4.32 .
10 Fe 2a 15 Fe 2a 2.49 .
10 Fe 2a 16 Fe 2a 2.71 .
11 Fe 2a 12 Fe 2a 2.77 .
11 Fe 2a 13 Fe 2a 2.64 .
11 Fe 2a 14 Fe 2a 2.98 .
11 Fe 2a 15 Fe 2a 2.71 .
11 Fe 2a 16 Fe 2a 2.50 .
12 Fe 2a 13 Fe 2a 2.98 .
12 Fe 2a 14 Fe 2a 2.64 .
12 Fe 2a 15 Fe 2a 2.50 .
12 Fe 2a 16 Fe 2a 2.71 .
13 Fe 2a 14 Fe 2a 2.77 .
13 Fe 2a 15 Fe 2a 2.70 .
13 Fe 2a 16 Fe 2a 2.57 .
14 Fe 2a 15 Fe 2a 2.57 .
14 Fe 2a 16 Fe 2a 2.70 .
15 Fe 2a 16 Fe 2a 4.93 .
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, 10, 8) 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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