Material:

Fe2CoS

ID:

MMD-792

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)

7.0290

b (Å)

4.9530

c (Å)

5.3460

α (deg.)

90.000

β (deg.)

89.075

γ (deg.)

90.000

Volume (Å3)

186.095

Density (g/cm3)

7.234

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-99.2 meV/atom

Formation energy above hull

189.6 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

23.32 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

0.04 MJ/m3 (= 0.05 meV/cell)

Magnetic anisotropy constant, Kb-c

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

Magnetic anisotropy constant, Kb-a

-0.70 MJ/m3 (= -0.81 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.15

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 S 2a 0.000380 0.040780 0.165500 0.00 . .
2 S 2a 0.999620 0.540780 0.834500 0.00 . .
3 S 2a 0.504160 0.723760 0.327810 0.02 . .
4 S 2a 0.495840 0.223760 0.672190 0.02 . .
5 Co 2a 0.803030 0.648630 0.152040 1.23 . .
6 Co 2a 0.196970 0.148630 0.847960 1.23 . .
7 Co 2a 0.502660 0.910090 0.959270 1.28 . .
8 Co 2a 0.497340 0.410090 0.040730 1.28 . .
9 Fe 2a 0.695680 0.127200 0.339280 2.36 . .
10 Fe 2a 0.304320 0.627200 0.660720 2.36 . .
11 Fe 2a 0.695010 0.620280 0.655990 2.38 . .
12 Fe 2a 0.304990 0.120280 0.344010 2.38 . .
13 Fe 2a 0.800780 0.151810 0.850030 2.30 . .
14 Fe 2a 0.199220 0.651810 0.149970 2.30 . .
15 Fe 2a 0.997760 0.851470 0.537540 2.09 . .
16 Fe 2a 0.002240 0.351470 0.462460 2.09 . .
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 3.04 .
1 S 2a 3 S 2a 3.91 .
1 S 2a 4 S 2a 4.43 .
1 S 2a 5 Co 2a 2.39 .
1 S 2a 6 Co 2a 2.24 .
1 S 2a 7 Co 2a 3.74 .
1 S 2a 8 Co 2a 3.99 .
1 S 2a 9 Fe 2a 2.36 .
1 S 2a 10 Fe 2a 3.98 .
1 S 2a 11 Fe 2a 3.95 .
1 S 2a 12 Fe 2a 2.39 .
1 S 2a 13 Fe 2a 2.28 .
1 S 2a 14 Fe 2a 2.38 .
1 S 2a 15 Fe 2a 2.20 .
1 S 2a 16 Fe 2a 2.21 .
2 S 2a 3 S 2a 4.43 .
2 S 2a 4 S 2a 3.91 .
2 S 2a 5 Co 2a 2.24 .
2 S 2a 6 Co 2a 2.39 .
2 S 2a 7 Co 2a 3.99 .
2 S 2a 8 Co 2a 3.74 .
2 S 2a 9 Fe 2a 3.98 .
2 S 2a 10 Fe 2a 2.36 .
2 S 2a 11 Fe 2a 2.39 .
2 S 2a 12 Fe 2a 3.95 .
2 S 2a 13 Fe 2a 2.38 .
2 S 2a 14 Fe 2a 2.28 .
2 S 2a 15 Fe 2a 2.21 .
2 S 2a 16 Fe 2a 2.20 .
3 S 2a 4 S 2a 3.09 .
3 S 2a 5 Co 2a 2.32 .
3 S 2a 6 Co 2a 3.98 .
3 S 2a 7 Co 2a 2.18 .
3 S 2a 8 Co 2a 2.18 .
3 S 2a 9 Fe 2a 2.41 .
3 S 2a 10 Fe 2a 2.30 .
3 S 2a 11 Fe 2a 2.28 .
3 S 2a 12 Fe 2a 2.41 .
3 S 2a 13 Fe 2a 3.90 .
3 S 2a 14 Fe 2a 2.39 .
3 S 2a 15 Fe 2a 3.72 .
3 S 2a 16 Fe 2a 4.03 .
4 S 2a 5 Co 2a 3.98 .
4 S 2a 6 Co 2a 2.32 .
4 S 2a 7 Co 2a 2.18 .
4 S 2a 8 Co 2a 2.18 .
4 S 2a 9 Fe 2a 2.30 .
4 S 2a 10 Fe 2a 2.41 .
4 S 2a 11 Fe 2a 2.41 .
4 S 2a 12 Fe 2a 2.28 .
4 S 2a 13 Fe 2a 2.39 .
4 S 2a 14 Fe 2a 3.90 .
4 S 2a 15 Fe 2a 4.03 .
4 S 2a 16 Fe 2a 3.72 .
5 Co 2a 6 Co 2a 4.04 .
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 4.36 .
5 Co 2a 11 Fe 2a 2.77 .
5 Co 2a 12 Fe 2a 4.32 .
5 Co 2a 13 Fe 2a 2.94 .
5 Co 2a 14 Fe 2a 2.78 .
5 Co 2a 15 Fe 2a 2.69 .
5 Co 2a 16 Fe 2a 2.64 .
6 Co 2a 7 Co 2a 2.53 .
6 Co 2a 8 Co 2a 2.70 .
6 Co 2a 9 Fe 2a 4.36 .
6 Co 2a 10 Fe 2a 2.68 .
6 Co 2a 11 Fe 2a 4.32 .
6 Co 2a 12 Fe 2a 2.77 .
6 Co 2a 13 Fe 2a 2.78 .
6 Co 2a 14 Fe 2a 2.94 .
6 Co 2a 15 Fe 2a 2.64 .
6 Co 2a 16 Fe 2a 2.69 .
7 Co 2a 8 Co 2a 2.51 .
7 Co 2a 9 Fe 2a 2.69 .
7 Co 2a 10 Fe 2a 2.55 .
7 Co 2a 11 Fe 2a 2.54 .
7 Co 2a 12 Fe 2a 2.67 .
7 Co 2a 13 Fe 2a 2.48 .
7 Co 2a 14 Fe 2a 2.67 .
7 Co 2a 15 Fe 2a 4.13 .
7 Co 2a 16 Fe 2a 4.88 .
8 Co 2a 9 Fe 2a 2.55 .
8 Co 2a 10 Fe 2a 2.69 .
8 Co 2a 11 Fe 2a 2.67 .
8 Co 2a 12 Fe 2a 2.54 .
8 Co 2a 13 Fe 2a 2.67 .
8 Co 2a 14 Fe 2a 2.48 .
8 Co 2a 15 Fe 2a 4.88 .
8 Co 2a 16 Fe 2a 4.13 .
9 Fe 2a 10 Fe 2a 4.06 .
9 Fe 2a 11 Fe 2a 2.97 .
9 Fe 2a 12 Fe 2a 2.75 .
9 Fe 2a 13 Fe 2a 2.71 .
9 Fe 2a 14 Fe 2a 4.34 .
9 Fe 2a 15 Fe 2a 2.75 .
9 Fe 2a 16 Fe 2a 2.52 .
10 Fe 2a 11 Fe 2a 2.75 .
10 Fe 2a 12 Fe 2a 2.97 .
10 Fe 2a 13 Fe 2a 4.34 .
10 Fe 2a 14 Fe 2a 2.71 .
10 Fe 2a 15 Fe 2a 2.52 .
10 Fe 2a 16 Fe 2a 2.75 .
11 Fe 2a 12 Fe 2a 4.07 .
11 Fe 2a 13 Fe 2a 2.65 .
11 Fe 2a 14 Fe 2a 4.34 .
11 Fe 2a 15 Fe 2a 2.49 .
11 Fe 2a 16 Fe 2a 2.73 .
12 Fe 2a 13 Fe 2a 4.34 .
12 Fe 2a 14 Fe 2a 2.65 .
12 Fe 2a 15 Fe 2a 2.73 .
12 Fe 2a 16 Fe 2a 2.49 .
13 Fe 2a 14 Fe 2a 4.09 .
13 Fe 2a 15 Fe 2a 2.62 .
13 Fe 2a 16 Fe 2a 2.68 .
14 Fe 2a 15 Fe 2a 2.68 .
14 Fe 2a 16 Fe 2a 2.62 .
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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