Material:

Fe2CoS

ID:

MMD-793

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)

7.0310

b (Å)

4.9490

c (Å)

8.9100

α (deg.)

90.000

β (deg.)

36.700

γ (deg.)

90.000

Volume (Å3)

185.284

Density (g/cm3)

7.266

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-97.7 meV/atom

Formation energy above hull

191.1 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

23.11 μB/cell

Averaged magnetic moment

1.44 μB/atom

Magnetic polarization, Js = μ0Ms

1.45 T (= 1153.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.45 MJ/m3 (= 0.52 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.21 MJ/m3 (= -0.25 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.66 MJ/m3 (= -0.77 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.52

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 S 2a 0.953560 0.910870 0.050690 0.01 . .
2 S 2a 0.953560 0.089130 0.550690 0.01 . .
3 S 2a 0.610400 0.399010 0.387400 0.00 . .
4 S 2a 0.610400 0.600990 0.887400 0.00 . .
5 Co 2a 0.431920 0.009830 0.372660 1.22 . .
6 Co 2a 0.431920 0.990170 0.872660 1.22 . .
7 Co 2a 0.236830 0.220960 0.760020 1.25 . .
8 Co 2a 0.236830 0.779040 0.260020 1.25 . .
9 Fe 2a 0.137240 0.490690 0.559250 2.28 . .
10 Fe 2a 0.137240 0.509310 0.059250 2.28 . .
11 Fe 2a 0.824960 0.982380 0.873250 2.29 . .
12 Fe 2a 0.824960 0.017620 0.373250 2.29 . .
13 Fe 2a 0.730470 0.517620 0.070860 2.35 . .
14 Fe 2a 0.730470 0.482380 0.570860 2.35 . .
15 Fe 2a 0.324400 0.277990 0.176150 2.16 . .
16 Fe 2a 0.324400 0.722010 0.676150 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 4.45 .
1 S 2a 3 S 2a 3.01 .
1 S 2a 4 S 2a 3.88 .
1 S 2a 5 Co 2a 2.25 .
1 S 2a 6 Co 2a 2.33 .
1 S 2a 7 Co 2a 2.18 .
1 S 2a 8 Co 2a 3.72 .
1 S 2a 9 Fe 2a 4.01 .
1 S 2a 10 Fe 2a 2.40 .
1 S 2a 11 Fe 2a 2.39 .
1 S 2a 12 Fe 2a 2.28 .
1 S 2a 13 Fe 2a 2.41 .
1 S 2a 14 Fe 2a 3.89 .
1 S 2a 15 Fe 2a 4.00 .
1 S 2a 16 Fe 2a 2.20 .
2 S 2a 3 S 2a 3.88 .
2 S 2a 4 S 2a 3.01 .
2 S 2a 5 Co 2a 2.33 .
2 S 2a 6 Co 2a 2.25 .
2 S 2a 7 Co 2a 3.72 .
2 S 2a 8 Co 2a 2.18 .
2 S 2a 9 Fe 2a 2.40 .
2 S 2a 10 Fe 2a 4.01 .
2 S 2a 11 Fe 2a 2.28 .
2 S 2a 12 Fe 2a 2.39 .
2 S 2a 13 Fe 2a 3.89 .
2 S 2a 14 Fe 2a 2.41 .
2 S 2a 15 Fe 2a 2.20 .
2 S 2a 16 Fe 2a 4.00 .
3 S 2a 4 S 2a 4.48 .
3 S 2a 5 Co 2a 2.36 .
3 S 2a 6 Co 2a 3.96 .
3 S 2a 7 Co 2a 2.17 .
3 S 2a 8 Co 2a 4.03 .
3 S 2a 9 Fe 2a 2.33 .
3 S 2a 10 Fe 2a 2.28 .
3 S 2a 11 Fe 2a 3.89 .
3 S 2a 12 Fe 2a 2.36 .
3 S 2a 13 Fe 2a 2.28 .
3 S 2a 14 Fe 2a 2.40 .
3 S 2a 15 Fe 2a 3.74 .
3 S 2a 16 Fe 2a 2.22 .
4 S 2a 5 Co 2a 3.96 .
4 S 2a 6 Co 2a 2.36 .
4 S 2a 7 Co 2a 4.03 .
4 S 2a 8 Co 2a 2.17 .
4 S 2a 9 Fe 2a 2.28 .
4 S 2a 10 Fe 2a 2.33 .
4 S 2a 11 Fe 2a 2.36 .
4 S 2a 12 Fe 2a 3.89 .
4 S 2a 13 Fe 2a 2.40 .
4 S 2a 14 Fe 2a 2.28 .
4 S 2a 15 Fe 2a 2.22 .
4 S 2a 16 Fe 2a 3.74 .
5 Co 2a 6 Co 2a 4.37 .
5 Co 2a 7 Co 2a 2.70 .
5 Co 2a 8 Co 2a 2.53 .
5 Co 2a 9 Fe 2a 2.68 .
5 Co 2a 10 Fe 2a 4.04 .
5 Co 2a 11 Fe 2a 2.76 .
5 Co 2a 12 Fe 2a 2.77 .
5 Co 2a 13 Fe 2a 2.92 .
5 Co 2a 14 Fe 2a 4.35 .
5 Co 2a 15 Fe 2a 2.74 .
5 Co 2a 16 Fe 2a 2.58 .
6 Co 2a 7 Co 2a 2.53 .
6 Co 2a 8 Co 2a 2.70 .
6 Co 2a 9 Fe 2a 4.04 .
6 Co 2a 10 Fe 2a 2.68 .
6 Co 2a 11 Fe 2a 2.77 .
6 Co 2a 12 Fe 2a 2.76 .
6 Co 2a 13 Fe 2a 4.35 .
6 Co 2a 14 Fe 2a 2.92 .
6 Co 2a 15 Fe 2a 2.58 .
6 Co 2a 16 Fe 2a 2.74 .
7 Co 2a 8 Co 2a 4.88 .
7 Co 2a 9 Fe 2a 2.74 .
7 Co 2a 10 Fe 2a 2.58 .
7 Co 2a 11 Fe 2a 2.47 .
7 Co 2a 12 Fe 2a 2.67 .
7 Co 2a 13 Fe 2a 2.59 .
7 Co 2a 14 Fe 2a 2.68 .
7 Co 2a 15 Fe 2a 4.10 .
7 Co 2a 16 Fe 2a 2.51 .
8 Co 2a 9 Fe 2a 2.58 .
8 Co 2a 10 Fe 2a 2.74 .
8 Co 2a 11 Fe 2a 2.67 .
8 Co 2a 12 Fe 2a 2.47 .
8 Co 2a 13 Fe 2a 2.68 .
8 Co 2a 14 Fe 2a 2.59 .
8 Co 2a 15 Fe 2a 2.51 .
8 Co 2a 16 Fe 2a 4.10 .
9 Fe 2a 10 Fe 2a 4.37 .
9 Fe 2a 11 Fe 2a 2.95 .
9 Fe 2a 12 Fe 2a 4.33 .
9 Fe 2a 13 Fe 2a 2.69 .
9 Fe 2a 14 Fe 2a 2.78 .
9 Fe 2a 15 Fe 2a 2.70 .
9 Fe 2a 16 Fe 2a 2.51 .
10 Fe 2a 11 Fe 2a 4.33 .
10 Fe 2a 12 Fe 2a 2.95 .
10 Fe 2a 13 Fe 2a 2.78 .
10 Fe 2a 14 Fe 2a 2.69 .
10 Fe 2a 15 Fe 2a 2.51 .
10 Fe 2a 16 Fe 2a 2.70 .
11 Fe 2a 12 Fe 2a 4.37 .
11 Fe 2a 13 Fe 2a 2.64 .
11 Fe 2a 14 Fe 2a 4.09 .
11 Fe 2a 15 Fe 2a 2.57 .
11 Fe 2a 16 Fe 2a 2.68 .
12 Fe 2a 13 Fe 2a 4.09 .
12 Fe 2a 14 Fe 2a 2.64 .
12 Fe 2a 15 Fe 2a 2.68 .
12 Fe 2a 16 Fe 2a 2.57 .
13 Fe 2a 14 Fe 2a 4.37 .
13 Fe 2a 15 Fe 2a 2.48 .
13 Fe 2a 16 Fe 2a 2.70 .
14 Fe 2a 15 Fe 2a 2.70 .
14 Fe 2a 16 Fe 2a 2.48 .
15 Fe 2a 16 Fe 2a 4.89 .
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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