Material:

FeCo5S2

ID:

MMD-772

Explore database:

Compounds with the same formula: FeCo5S2 (6 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

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

FeCo5S2

The number of formula units per unit cell

2

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)

4.8840

b (Å)

6.8060

c (Å)

5.3900

α (deg.)

90.208

β (deg.)

89.405

γ (deg.)

92.417

Volume (Å3)

178.996

Density (g/cm3)

7.693

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-25.1 meV/atom

Formation energy above hull

250.0 meV/atom

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: FeCo5S2

6 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

12.90 μB/cell

Averaged magnetic moment

0.81 μB/atom

Magnetic polarization, Js = μ0Ms

0.84 T (= 668.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.88 MJ/m3 (= 0.98 meV/cell)

Magnetic anisotropy constant, Kb-c

1.24 MJ/m3 (= 1.39 meV/cell)

Magnetic anisotropy constant, Kb-a

0.36 MJ/m3 (= 0.41 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.22

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 S 2i 0.037260 0.749630 0.879450 -0.01 . .
2 S 2i 0.962740 0.250370 0.120550 -0.01 . .
3 S 2i 0.545460 0.242930 0.622510 -0.01 . .
4 S 2i 0.454540 0.757070 0.377490 -0.01 . .
5 Co 2i 0.835720 0.063370 0.814690 0.84 . .
6 Co 2i 0.164280 0.936630 0.185310 0.84 . .
7 Co 2i 0.327500 0.940610 0.682080 0.64 . .
8 Co 2i 0.672500 0.059390 0.317920 0.64 . .
9 Co 2i 0.164410 0.557600 0.182420 0.88 . .
10 Co 2i 0.835590 0.442400 0.817580 0.88 . .
11 Co 2i 0.378270 0.250960 0.990910 1.05 . .
12 Co 2i 0.621730 0.749040 0.009090 1.05 . .
13 Co 2i 0.867100 0.749160 0.515180 1.06 . .
14 Co 2i 0.132900 0.250840 0.484820 1.06 . .
15 Fe 2i 0.654030 0.443440 0.306740 2.12 . .
16 Fe 2i 0.345970 0.556560 0.693260 2.12 . .
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 2i 2 S 2i 3.64 .
1 S 2i 3 S 2i 4.31 .
1 S 2i 4 S 2i 3.37 .
1 S 2i 5 Co 2i 2.42 .
1 S 2i 6 Co 2i 2.16 .
1 S 2i 7 Co 2i 2.16 .
1 S 2i 8 Co 2i 3.66 .
1 S 2i 9 Co 2i 2.21 .
1 S 2i 10 Co 2i 2.30 .
1 S 2i 11 Co 2i 3.78 .
1 S 2i 12 Co 2i 2.14 .
1 S 2i 13 Co 2i 2.14 .
1 S 2i 14 Co 2i 4.03 .
1 S 2i 15 Fe 2i 3.57 .
1 S 2i 16 Fe 2i 2.27 .
2 S 2i 3 S 2i 3.37 .
2 S 2i 4 S 2i 4.31 .
2 S 2i 5 Co 2i 2.16 .
2 S 2i 6 Co 2i 2.42 .
2 S 2i 7 Co 2i 3.66 .
2 S 2i 8 Co 2i 2.16 .
2 S 2i 9 Co 2i 2.30 .
2 S 2i 10 Co 2i 2.21 .
2 S 2i 11 Co 2i 2.14 .
2 S 2i 12 Co 2i 3.78 .
2 S 2i 13 Co 2i 4.03 .
2 S 2i 14 Co 2i 2.14 .
2 S 2i 15 Fe 2i 2.27 .
2 S 2i 16 Fe 2i 3.57 .
3 S 2i 4 S 2i 3.57 .
3 S 2i 5 Co 2i 2.18 .
3 S 2i 6 Co 2i 3.62 .
3 S 2i 7 Co 2i 2.30 .
3 S 2i 8 Co 2i 2.16 .
3 S 2i 9 Co 2i 3.76 .
3 S 2i 10 Co 2i 2.19 .
3 S 2i 11 Co 2i 2.14 .
3 S 2i 12 Co 2i 3.99 .
3 S 2i 13 Co 2i 3.77 .
3 S 2i 14 Co 2i 2.16 .
3 S 2i 15 Fe 2i 2.23 .
3 S 2i 16 Fe 2i 2.41 .
4 S 2i 5 Co 2i 3.62 .
4 S 2i 6 Co 2i 2.18 .
4 S 2i 7 Co 2i 2.16 .
4 S 2i 8 Co 2i 2.30 .
4 S 2i 9 Co 2i 2.19 .
4 S 2i 10 Co 2i 3.76 .
4 S 2i 11 Co 2i 3.99 .
4 S 2i 12 Co 2i 2.14 .
4 S 2i 13 Co 2i 2.16 .
4 S 2i 14 Co 2i 3.77 .
4 S 2i 15 Fe 2i 2.41 .
4 S 2i 16 Fe 2i 2.23 .
5 Co 2i 6 Co 2i 2.74 .
5 Co 2i 7 Co 2i 2.67 .
5 Co 2i 8 Co 2i 2.80 .
5 Co 2i 9 Co 2i 4.17 .
5 Co 2i 10 Co 2i 2.58 .
5 Co 2i 11 Co 2i 2.78 .
5 Co 2i 12 Co 2i 2.56 .
5 Co 2i 13 Co 2i 2.68 .
5 Co 2i 14 Co 2i 2.59 .
5 Co 2i 15 Fe 2i 3.82 .
5 Co 2i 16 Fe 2i 4.15 .
6 Co 2i 7 Co 2i 2.80 .
6 Co 2i 8 Co 2i 2.67 .
6 Co 2i 9 Co 2i 2.58 .
6 Co 2i 10 Co 2i 4.17 .
6 Co 2i 11 Co 2i 2.56 .
6 Co 2i 12 Co 2i 2.78 .
6 Co 2i 13 Co 2i 2.59 .
6 Co 2i 14 Co 2i 2.68 .
6 Co 2i 15 Fe 2i 4.15 .
6 Co 2i 16 Fe 2i 3.82 .
7 Co 2i 8 Co 2i 2.68 .
7 Co 2i 9 Co 2i 3.81 .
7 Co 2i 10 Co 2i 4.13 .
7 Co 2i 11 Co 2i 2.69 .
7 Co 2i 12 Co 2i 2.66 .
7 Co 2i 13 Co 2i 2.71 .
7 Co 2i 14 Co 2i 2.59 .
7 Co 2i 15 Fe 2i 4.23 .
7 Co 2i 16 Fe 2i 2.62 .
8 Co 2i 9 Co 2i 4.13 .
8 Co 2i 10 Co 2i 3.81 .
8 Co 2i 11 Co 2i 2.66 .
8 Co 2i 12 Co 2i 2.69 .
8 Co 2i 13 Co 2i 2.59 .
8 Co 2i 14 Co 2i 2.71 .
8 Co 2i 15 Fe 2i 2.62 .
8 Co 2i 16 Fe 2i 4.23 .
9 Co 2i 10 Co 2i 2.65 .
9 Co 2i 11 Co 2i 2.58 .
9 Co 2i 12 Co 2i 2.70 .
9 Co 2i 13 Co 2i 2.67 .
9 Co 2i 14 Co 2i 2.65 .
9 Co 2i 15 Fe 2i 2.64 .
9 Co 2i 16 Fe 2i 2.77 .
10 Co 2i 11 Co 2i 2.70 .
10 Co 2i 12 Co 2i 2.58 .
10 Co 2i 13 Co 2i 2.65 .
10 Co 2i 14 Co 2i 2.67 .
10 Co 2i 15 Fe 2i 2.77 .
10 Co 2i 16 Fe 2i 2.64 .
11 Co 2i 12 Co 2i 3.55 .
11 Co 2i 13 Co 2i 4.80 .
11 Co 2i 14 Co 2i 2.91 .
11 Co 2i 15 Fe 2i 2.51 .
11 Co 2i 16 Fe 2i 2.64 .
12 Co 2i 13 Co 2i 2.91 .
12 Co 2i 14 Co 2i 4.80 .
12 Co 2i 15 Fe 2i 2.64 .
12 Co 2i 16 Fe 2i 2.51 .
13 Co 2i 14 Co 2i 3.61 .
13 Co 2i 15 Fe 2i 2.55 .
13 Co 2i 16 Fe 2i 2.90 .
14 Co 2i 15 Fe 2i 2.90 .
14 Co 2i 16 Fe 2i 2.55 .
15 Fe 2i 16 Fe 2i 2.69 .
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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