Material:

Fe2CoS

ID:

MMD-788

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

triclinic

Space group number

1

Hermann-Mauguin

P1

Hall

P 1

Point group

1

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

16

Structure search

AGA search

Lattice parameters:

a (Å)

5.3370

b (Å)

7.0340

c (Å)

4.9600

α (deg.)

90.302

β (deg.)

90.033

γ (deg.)

90.105

Volume (Å3)

186.198

Density (g/cm3)

7.230

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-94.6 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

23.48 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

0.18 MJ/m3 (= 0.21 meV/cell)

Magnetic anisotropy constant, Kb-c

0.58 MJ/m3 (= 0.67 meV/cell)

Magnetic anisotropy constant, Kb-a

0.39 MJ/m3 (= 0.46 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.32

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 S 1a 0.046800 0.002000 0.953100 0.02 . .
2 S 1a 0.884940 0.496690 0.265780 0.01 . .
3 S 1a 0.387220 0.001620 0.459830 0.01 . .
4 S 1a 0.553650 0.497000 0.771320 0.01 . .
5 Co 1a 0.876180 0.305300 0.880130 1.30 . .
6 Co 1a 0.563990 0.304030 0.381640 1.32 . .
7 Co 1a 0.260050 0.501160 0.082230 1.31 . .
8 Co 1a 0.757380 0.001400 0.644130 1.23 . .
9 Fe 1a 0.059690 0.196670 0.354010 2.37 . .
10 Fe 1a 0.377320 0.196870 0.856600 2.35 . .
11 Fe 1a 0.061610 0.800560 0.355730 2.35 . .
12 Fe 1a 0.875290 0.697610 0.881940 2.25 . .
13 Fe 1a 0.563840 0.696450 0.382320 2.29 . .
14 Fe 1a 0.376100 0.802100 0.855890 2.37 . .
15 Fe 1a 0.677610 0.000070 0.144870 2.10 . .
16 Fe 1a 0.178730 0.500330 0.582450 2.17 . .
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 1a 3.90 .
1 S 1a 3 S 1a 3.05 .
1 S 1a 4 S 1a 4.46 .
1 S 1a 5 Co 1a 2.35 .
1 S 1a 6 Co 1a 3.96 .
1 S 1a 7 Co 1a 3.74 .
1 S 1a 8 Co 1a 2.18 .
1 S 1a 9 Fe 1a 2.41 .
1 S 1a 10 Fe 1a 2.28 .
1 S 1a 11 Fe 1a 2.46 .
1 S 1a 12 Fe 1a 2.35 .
1 S 1a 13 Fe 1a 3.98 .
1 S 1a 14 Fe 1a 2.30 .
1 S 1a 15 Fe 1a 2.19 .
1 S 1a 16 Fe 1a 4.03 .
2 S 1a 3 S 1a 4.48 .
2 S 1a 4 S 1a 3.02 .
2 S 1a 5 Co 1a 2.33 .
2 S 1a 6 Co 1a 2.26 .
2 S 1a 7 Co 1a 2.20 .
2 S 1a 8 Co 1a 4.02 .
2 S 1a 9 Fe 1a 2.35 .
2 S 1a 10 Fe 1a 3.93 .
2 S 1a 11 Fe 1a 2.37 .
2 S 1a 12 Fe 1a 2.38 .
2 S 1a 13 Fe 1a 2.29 .
2 S 1a 14 Fe 1a 3.96 .
2 S 1a 15 Fe 1a 3.71 .
2 S 1a 16 Fe 1a 2.22 .
3 S 1a 4 S 1a 3.90 .
3 S 1a 5 Co 1a 3.96 .
3 S 1a 6 Co 1a 2.36 .
3 S 1a 7 Co 1a 4.03 .
3 S 1a 8 Co 1a 2.18 .
3 S 1a 9 Fe 1a 2.29 .
3 S 1a 10 Fe 1a 2.39 .
3 S 1a 11 Fe 1a 2.30 .
3 S 1a 12 Fe 1a 3.98 .
3 S 1a 13 Fe 1a 2.38 .
3 S 1a 14 Fe 1a 2.42 .
3 S 1a 15 Fe 1a 2.20 .
3 S 1a 16 Fe 1a 3.73 .
4 S 1a 5 Co 1a 2.26 .
4 S 1a 6 Co 1a 2.36 .
4 S 1a 7 Co 1a 2.20 .
4 S 1a 8 Co 1a 3.70 .
4 S 1a 9 Fe 1a 3.95 .
4 S 1a 10 Fe 1a 2.35 .
4 S 1a 11 Fe 1a 3.97 .
4 S 1a 12 Fe 1a 2.28 .
4 S 1a 13 Fe 1a 2.39 .
4 S 1a 14 Fe 1a 2.38 .
4 S 1a 15 Fe 1a 4.02 .
4 S 1a 16 Fe 1a 2.21 .
5 Co 1a 6 Co 1a 2.98 .
5 Co 1a 7 Co 1a 2.66 .
5 Co 1a 8 Co 1a 2.51 .
5 Co 1a 9 Fe 1a 2.66 .
5 Co 1a 10 Fe 1a 2.77 .
5 Co 1a 11 Fe 1a 4.31 .
5 Co 1a 12 Fe 1a 2.76 .
5 Co 1a 13 Fe 1a 4.06 .
5 Co 1a 14 Fe 1a 4.39 .
5 Co 1a 15 Fe 1a 2.73 .
5 Co 1a 16 Fe 1a 2.59 .
6 Co 1a 7 Co 1a 2.61 .
6 Co 1a 8 Co 1a 2.71 .
6 Co 1a 9 Fe 1a 2.76 .
6 Co 1a 10 Fe 1a 2.67 .
6 Co 1a 11 Fe 1a 4.39 .
6 Co 1a 12 Fe 1a 4.06 .
6 Co 1a 13 Fe 1a 2.76 .
6 Co 1a 14 Fe 1a 4.33 .
6 Co 1a 15 Fe 1a 2.51 .
6 Co 1a 16 Fe 1a 2.67 .
7 Co 1a 8 Co 1a 4.91 .
7 Co 1a 9 Fe 1a 2.75 .
7 Co 1a 10 Fe 1a 2.49 .
7 Co 1a 11 Fe 1a 2.72 .
7 Co 1a 12 Fe 1a 2.67 .
7 Co 1a 13 Fe 1a 2.59 .
7 Co 1a 14 Fe 1a 2.48 .
7 Co 1a 15 Fe 1a 4.16 .
7 Co 1a 16 Fe 1a 2.52 .
8 Co 1a 9 Fe 1a 2.56 .
8 Co 1a 10 Fe 1a 2.67 .
8 Co 1a 11 Fe 1a 2.58 .
8 Co 1a 12 Fe 1a 2.53 .
8 Co 1a 13 Fe 1a 2.70 .
8 Co 1a 14 Fe 1a 2.69 .
8 Co 1a 15 Fe 1a 2.51 .
8 Co 1a 16 Fe 1a 4.18 .
9 Fe 1a 10 Fe 1a 2.99 .
9 Fe 1a 11 Fe 1a 2.79 .
9 Fe 1a 12 Fe 1a 4.32 .
9 Fe 1a 13 Fe 1a 4.40 .
9 Fe 1a 14 Fe 1a 4.08 .
9 Fe 1a 15 Fe 1a 2.67 .
9 Fe 1a 16 Fe 1a 2.49 .
10 Fe 1a 11 Fe 1a 4.08 .
10 Fe 1a 12 Fe 1a 4.41 .
10 Fe 1a 13 Fe 1a 4.34 .
10 Fe 1a 14 Fe 1a 2.78 .
10 Fe 1a 15 Fe 1a 2.56 .
10 Fe 1a 16 Fe 1a 2.75 .
11 Fe 1a 12 Fe 1a 2.65 .
11 Fe 1a 13 Fe 1a 2.76 .
11 Fe 1a 14 Fe 1a 2.99 .
11 Fe 1a 15 Fe 1a 2.70 .
11 Fe 1a 16 Fe 1a 2.48 .
12 Fe 1a 13 Fe 1a 2.98 .
12 Fe 1a 14 Fe 1a 2.77 .
12 Fe 1a 15 Fe 1a 2.71 .
12 Fe 1a 16 Fe 1a 2.60 .
13 Fe 1a 14 Fe 1a 2.66 .
13 Fe 1a 15 Fe 1a 2.52 .
13 Fe 1a 16 Fe 1a 2.67 .
14 Fe 1a 15 Fe 1a 2.56 .
14 Fe 1a 16 Fe 1a 2.72 .
15 Fe 1a 16 Fe 1a 4.91 .
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) = (1, 1, 1) 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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