Material:

Fe2CoS

ID:

MMD-791

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)

5.3350

b (Å)

7.0300

c (Å)

4.9540

α (deg.)

90.123

β (deg.)

90.100

γ (deg.)

88.918

Volume (Å3)

185.766

Density (g/cm3)

7.247

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-99.4 meV/atom

Formation energy above hull

189.4 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

23.26 μB/cell

Averaged magnetic moment

1.45 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

0.43 MJ/m3 (= 0.49 meV/cell)

Magnetic anisotropy constant, Kb-c

0.74 MJ/m3 (= 0.86 meV/cell)

Magnetic anisotropy constant, Kb-a

0.32 MJ/m3 (= 0.36 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.49

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 S 1a 0.052380 0.000340 0.042020 0.01 . .
2 S 1a 0.546480 0.505890 0.222750 0.01 . .
3 S 1a 0.886950 0.495790 0.728690 0.01 . .
4 S 1a 0.385890 0.000510 0.536670 0.01 . .
5 Co 1a 0.375190 0.805860 0.145900 1.22 . .
6 Co 1a 0.063530 0.194170 0.649460 1.25 . .
7 Co 1a 0.759270 0.997300 0.352640 1.30 . .
8 Co 1a 0.257420 0.497130 0.911510 1.24 . .
9 Fe 1a 0.557400 0.698050 0.627050 2.31 . .
10 Fe 1a 0.874520 0.696580 0.119410 2.35 . .
11 Fe 1a 0.070700 0.802020 0.651980 2.32 . .
12 Fe 1a 0.565260 0.302250 0.617160 2.35 . .
13 Fe 1a 0.372230 0.198050 0.149960 2.31 . .
14 Fe 1a 0.876300 0.302910 0.128700 2.32 . .
15 Fe 1a 0.177040 0.500840 0.412240 2.09 . .
16 Fe 1a 0.680000 0.002450 0.852080 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 1a 2 S 1a 4.41 .
1 S 1a 3 S 1a 3.90 .
1 S 1a 4 S 1a 3.03 .
1 S 1a 5 Co 1a 2.24 .
1 S 1a 6 Co 1a 2.38 .
1 S 1a 7 Co 1a 2.20 .
1 S 1a 8 Co 1a 3.74 .
1 S 1a 9 Fe 1a 3.97 .
1 S 1a 10 Fe 1a 2.39 .
1 S 1a 11 Fe 1a 2.38 .
1 S 1a 12 Fe 1a 3.93 .
1 S 1a 13 Fe 1a 2.28 .
1 S 1a 14 Fe 1a 2.35 .
1 S 1a 15 Fe 1a 4.01 .
1 S 1a 16 Fe 1a 2.20 .
2 S 1a 3 S 1a 3.05 .
2 S 1a 4 S 1a 3.89 .
2 S 1a 5 Co 1a 2.31 .
2 S 1a 6 Co 1a 4.02 .
2 S 1a 7 Co 1a 3.71 .
2 S 1a 8 Co 1a 2.18 .
2 S 1a 9 Fe 1a 2.41 .
2 S 1a 10 Fe 1a 2.28 .
2 S 1a 11 Fe 1a 3.89 .
2 S 1a 12 Fe 1a 2.43 .
2 S 1a 13 Fe 1a 2.40 .
2 S 1a 14 Fe 1a 2.29 .
2 S 1a 15 Fe 1a 2.19 .
2 S 1a 16 Fe 1a 4.02 .
3 S 1a 4 S 1a 4.44 .
3 S 1a 5 Co 1a 4.00 .
3 S 1a 6 Co 1a 2.34 .
3 S 1a 7 Co 1a 4.03 .
3 S 1a 8 Co 1a 2.17 .
3 S 1a 9 Fe 1a 2.30 .
3 S 1a 10 Fe 1a 2.39 .
3 S 1a 11 Fe 1a 2.41 .
3 S 1a 12 Fe 1a 2.28 .
3 S 1a 13 Fe 1a 3.90 .
3 S 1a 14 Fe 1a 2.40 .
3 S 1a 15 Fe 1a 2.21 .
3 S 1a 16 Fe 1a 3.71 .
4 S 1a 5 Co 1a 2.37 .
4 S 1a 6 Co 1a 2.24 .
4 S 1a 7 Co 1a 2.19 .
4 S 1a 8 Co 1a 4.00 .
4 S 1a 9 Fe 1a 2.34 .
4 S 1a 10 Fe 1a 3.93 .
4 S 1a 11 Fe 1a 2.28 .
4 S 1a 12 Fe 1a 2.38 .
4 S 1a 13 Fe 1a 2.37 .
4 S 1a 14 Fe 1a 3.96 .
4 S 1a 15 Fe 1a 3.72 .
4 S 1a 16 Fe 1a 2.21 .
5 Co 1a 6 Co 1a 4.01 .
5 Co 1a 7 Co 1a 2.67 .
5 Co 1a 8 Co 1a 2.55 .
5 Co 1a 9 Fe 1a 2.68 .
5 Co 1a 10 Fe 1a 2.76 .
5 Co 1a 11 Fe 1a 2.94 .
5 Co 1a 12 Fe 1a 4.33 .
5 Co 1a 13 Fe 1a 2.76 .
5 Co 1a 14 Fe 1a 4.35 .
5 Co 1a 15 Fe 1a 2.75 .
5 Co 1a 16 Fe 1a 2.60 .
6 Co 1a 7 Co 1a 2.60 .
6 Co 1a 8 Co 1a 2.71 .
6 Co 1a 9 Fe 1a 4.33 .
6 Co 1a 10 Fe 1a 4.33 .
6 Co 1a 11 Fe 1a 2.76 .
6 Co 1a 12 Fe 1a 2.76 .
6 Co 1a 13 Fe 1a 2.97 .
6 Co 1a 14 Fe 1a 2.68 .
6 Co 1a 15 Fe 1a 2.54 .
6 Co 1a 16 Fe 1a 2.67 .
7 Co 1a 8 Co 1a 4.88 .
7 Co 1a 9 Fe 1a 2.75 .
7 Co 1a 10 Fe 1a 2.47 .
7 Co 1a 11 Fe 1a 2.60 .
7 Co 1a 12 Fe 1a 2.70 .
7 Co 1a 13 Fe 1a 2.67 .
7 Co 1a 14 Fe 1a 2.51 .
7 Co 1a 15 Fe 1a 4.12 .
7 Co 1a 16 Fe 1a 2.51 .
8 Co 1a 9 Fe 1a 2.58 .
8 Co 1a 10 Fe 1a 2.66 .
8 Co 1a 11 Fe 1a 2.68 .
8 Co 1a 12 Fe 1a 2.57 .
8 Co 1a 13 Fe 1a 2.48 .
8 Co 1a 14 Fe 1a 2.70 .
8 Co 1a 15 Fe 1a 2.51 .
8 Co 1a 16 Fe 1a 4.12 .
9 Fe 1a 10 Fe 1a 2.97 .
9 Fe 1a 11 Fe 1a 2.69 .
9 Fe 1a 12 Fe 1a 2.78 .
9 Fe 1a 13 Fe 1a 4.34 .
9 Fe 1a 14 Fe 1a 4.06 .
9 Fe 1a 15 Fe 1a 2.70 .
9 Fe 1a 16 Fe 1a 2.51 .
10 Fe 1a 11 Fe 1a 2.66 .
10 Fe 1a 12 Fe 1a 4.09 .
10 Fe 1a 13 Fe 1a 4.36 .
10 Fe 1a 14 Fe 1a 2.77 .
10 Fe 1a 15 Fe 1a 2.55 .
10 Fe 1a 16 Fe 1a 2.72 .
11 Fe 1a 12 Fe 1a 4.36 .
11 Fe 1a 13 Fe 1a 4.07 .
11 Fe 1a 14 Fe 1a 4.35 .
11 Fe 1a 15 Fe 1a 2.48 .
11 Fe 1a 16 Fe 1a 2.68 .
12 Fe 1a 13 Fe 1a 2.64 .
12 Fe 1a 14 Fe 1a 2.94 .
12 Fe 1a 15 Fe 1a 2.68 .
12 Fe 1a 16 Fe 1a 2.48 .
13 Fe 1a 14 Fe 1a 2.74 .
13 Fe 1a 15 Fe 1a 2.69 .
13 Fe 1a 16 Fe 1a 2.58 .
14 Fe 1a 15 Fe 1a 2.56 .
14 Fe 1a 16 Fe 1a 2.74 .
15 Fe 1a 16 Fe 1a 4.88 .
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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