Material:

Fe2CoS

ID:

MMD-789

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

7

Hermann-Mauguin

Pc

Hall

P -2yc

Point group

m

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)

7.0350

b (Å)

5.3410

c (Å)

4.9580

α (deg.)

90.000

β (deg.)

89.814

γ (deg.)

90.000

Volume (Å3)

186.291

Density (g/cm3)

7.227

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-95.5 meV/atom

Formation energy above hull

193.3 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

23.47 μB/cell

Averaged magnetic moment

1.47 μB/atom

Magnetic polarization, Js = μ0Ms

1.47 T (= 1169.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.47 MJ/m3 (= 0.55 meV/cell)

Magnetic anisotropy constant, Kb-c

0.40 MJ/m3 (= 0.47 meV/cell)

Magnetic anisotropy constant, Kb-a

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

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.53

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 S 2a 0.001990 0.172350 0.045730 0.02 . .
2 S 2a 0.001990 0.827650 0.545730 0.02 . .
3 S 2a 0.497210 0.664090 0.231250 0.00 . .
4 S 2a 0.497210 0.335910 0.731250 0.00 . .
5 Co 2a 0.303900 0.654660 0.617210 1.28 . .
6 Co 2a 0.303900 0.345340 0.117210 1.28 . .
7 Co 2a 0.000610 0.459670 0.357450 1.26 . .
8 Co 2a 0.000610 0.540330 0.857450 1.26 . .
9 Fe 2a 0.193760 0.839640 0.143220 2.40 . .
10 Fe 2a 0.193760 0.160360 0.643220 2.40 . .
11 Fe 2a 0.802910 0.841580 0.143590 2.40 . .
12 Fe 2a 0.802910 0.158420 0.643590 2.40 . .
13 Fe 2a 0.699950 0.652200 0.616150 2.26 . .
14 Fe 2a 0.699950 0.347800 0.116150 2.26 . .
15 Fe 2a 0.499610 0.039040 0.419530 2.13 . .
16 Fe 2a 0.499610 0.960960 0.919530 2.13 . .
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 3.09 .
1 S 2a 3 S 2a 4.46 .
1 S 2a 4 S 2a 3.91 .
1 S 2a 5 Co 2a 3.95 .
1 S 2a 6 Co 2a 2.34 .
1 S 2a 7 Co 2a 2.18 .
1 S 2a 8 Co 2a 2.18 .
1 S 2a 9 Fe 2a 2.28 .
1 S 2a 10 Fe 2a 2.41 .
1 S 2a 11 Fe 2a 2.31 .
1 S 2a 12 Fe 2a 2.44 .
1 S 2a 13 Fe 2a 3.96 .
1 S 2a 14 Fe 2a 2.35 .
1 S 2a 15 Fe 2a 4.03 .
1 S 2a 16 Fe 2a 3.73 .
2 S 2a 3 S 2a 3.91 .
2 S 2a 4 S 2a 4.46 .
2 S 2a 5 Co 2a 2.34 .
2 S 2a 6 Co 2a 3.95 .
2 S 2a 7 Co 2a 2.18 .
2 S 2a 8 Co 2a 2.18 .
2 S 2a 9 Fe 2a 2.41 .
2 S 2a 10 Fe 2a 2.28 .
2 S 2a 11 Fe 2a 2.44 .
2 S 2a 12 Fe 2a 2.31 .
2 S 2a 13 Fe 2a 2.35 .
2 S 2a 14 Fe 2a 3.96 .
2 S 2a 15 Fe 2a 3.73 .
2 S 2a 16 Fe 2a 4.03 .
3 S 2a 4 S 2a 3.04 .
3 S 2a 5 Co 2a 2.34 .
3 S 2a 6 Co 2a 2.25 .
3 S 2a 7 Co 2a 3.71 .
3 S 2a 8 Co 2a 4.01 .
3 S 2a 9 Fe 2a 2.37 .
3 S 2a 10 Fe 2a 3.97 .
3 S 2a 11 Fe 2a 2.39 .
3 S 2a 12 Fe 2a 3.98 .
3 S 2a 13 Fe 2a 2.39 .
3 S 2a 14 Fe 2a 2.28 .
3 S 2a 15 Fe 2a 2.21 .
3 S 2a 16 Fe 2a 2.21 .
4 S 2a 5 Co 2a 2.25 .
4 S 2a 6 Co 2a 2.34 .
4 S 2a 7 Co 2a 4.01 .
4 S 2a 8 Co 2a 3.71 .
4 S 2a 9 Fe 2a 3.97 .
4 S 2a 10 Fe 2a 2.37 .
4 S 2a 11 Fe 2a 3.98 .
4 S 2a 12 Fe 2a 2.39 .
4 S 2a 13 Fe 2a 2.28 .
4 S 2a 14 Fe 2a 2.39 .
4 S 2a 15 Fe 2a 2.21 .
4 S 2a 16 Fe 2a 2.21 .
5 Co 2a 6 Co 2a 2.98 .
5 Co 2a 7 Co 2a 2.70 .
5 Co 2a 8 Co 2a 2.52 .
5 Co 2a 9 Fe 2a 2.67 .
5 Co 2a 10 Fe 2a 2.75 .
5 Co 2a 11 Fe 2a 4.33 .
5 Co 2a 12 Fe 2a 4.40 .
5 Co 2a 13 Fe 2a 2.79 .
5 Co 2a 14 Fe 2a 4.07 .
5 Co 2a 15 Fe 2a 2.66 .
5 Co 2a 16 Fe 2a 2.61 .
6 Co 2a 7 Co 2a 2.52 .
6 Co 2a 8 Co 2a 2.70 .
6 Co 2a 9 Fe 2a 2.75 .
6 Co 2a 10 Fe 2a 2.67 .
6 Co 2a 11 Fe 2a 4.40 .
6 Co 2a 12 Fe 2a 4.33 .
6 Co 2a 13 Fe 2a 4.07 .
6 Co 2a 14 Fe 2a 2.79 .
6 Co 2a 15 Fe 2a 2.61 .
6 Co 2a 16 Fe 2a 2.66 .
7 Co 2a 8 Co 2a 2.52 .
7 Co 2a 9 Fe 2a 2.66 .
7 Co 2a 10 Fe 2a 2.53 .
7 Co 2a 11 Fe 2a 2.69 .
7 Co 2a 12 Fe 2a 2.55 .
7 Co 2a 13 Fe 2a 2.68 .
7 Co 2a 14 Fe 2a 2.51 .
7 Co 2a 15 Fe 2a 4.18 .
7 Co 2a 16 Fe 2a 4.91 .
8 Co 2a 9 Fe 2a 2.53 .
8 Co 2a 10 Fe 2a 2.66 .
8 Co 2a 11 Fe 2a 2.55 .
8 Co 2a 12 Fe 2a 2.69 .
8 Co 2a 13 Fe 2a 2.51 .
8 Co 2a 14 Fe 2a 2.68 .
8 Co 2a 15 Fe 2a 4.91 .
8 Co 2a 16 Fe 2a 4.18 .
9 Fe 2a 10 Fe 2a 3.01 .
9 Fe 2a 11 Fe 2a 2.75 .
9 Fe 2a 12 Fe 2a 4.07 .
9 Fe 2a 13 Fe 2a 4.30 .
9 Fe 2a 14 Fe 2a 4.36 .
9 Fe 2a 15 Fe 2a 2.77 .
9 Fe 2a 16 Fe 2a 2.50 .
10 Fe 2a 11 Fe 2a 4.07 .
10 Fe 2a 12 Fe 2a 2.75 .
10 Fe 2a 13 Fe 2a 4.36 .
10 Fe 2a 14 Fe 2a 4.30 .
10 Fe 2a 15 Fe 2a 2.50 .
10 Fe 2a 16 Fe 2a 2.77 .
11 Fe 2a 12 Fe 2a 3.00 .
11 Fe 2a 13 Fe 2a 2.65 .
11 Fe 2a 14 Fe 2a 2.74 .
11 Fe 2a 15 Fe 2a 2.74 .
11 Fe 2a 16 Fe 2a 2.49 .
12 Fe 2a 13 Fe 2a 2.74 .
12 Fe 2a 14 Fe 2a 2.65 .
12 Fe 2a 15 Fe 2a 2.49 .
12 Fe 2a 16 Fe 2a 2.74 .
13 Fe 2a 14 Fe 2a 2.96 .
13 Fe 2a 15 Fe 2a 2.69 .
13 Fe 2a 16 Fe 2a 2.64 .
14 Fe 2a 15 Fe 2a 2.64 .
14 Fe 2a 16 Fe 2a 2.69 .
15 Fe 2a 16 Fe 2a 2.51 .
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) = (8, 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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