Material:

FeCo5S2

ID:

MMD-777

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

monoclinic

Space group number

7

Hermann-Mauguin

Pc

Hall

P -2yc

Point group

m

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)

6.8330

b (Å)

5.3310

c (Å)

8.6128

α (deg.)

90.000

β (deg.)

34.798

γ (deg.)

90.000

Volume (Å3)

179.043

Density (g/cm3)

7.691

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-23.9 meV/atom

Formation energy above hull

251.1 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: 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

13.37 μB/cell

Averaged magnetic moment

0.84 μB/atom

Magnetic polarization, Js = μ0Ms

0.87 T (= 692.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.01 MJ/m3 (= 0.01 meV/cell)

Magnetic anisotropy constant, Kb-c

-1.03 MJ/m3 (= -1.15 meV/cell)

Magnetic anisotropy constant, Kb-a

-1.04 MJ/m3 (= -1.16 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.12

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 S 2a 0.008740 0.864610 0.988240 -0.01 . .
2 S 2a 0.008740 0.135390 0.488240 -0.01 . .
3 S 2a 0.436370 0.623960 0.068280 -0.01 . .
4 S 2a 0.436370 0.376040 0.568280 -0.01 . .
5 Co 2a 0.944540 0.565360 0.862500 0.72 . .
6 Co 2a 0.944540 0.434640 0.362500 0.72 . .
7 Co 2a 0.486400 0.929960 0.205320 0.86 . .
8 Co 2a 0.486400 0.070040 0.705320 0.86 . .
9 Co 2a 0.323630 0.442500 0.368420 0.99 . .
10 Co 2a 0.323630 0.557500 0.868420 0.99 . .
11 Co 2a 0.593320 0.748160 0.405530 1.08 . .
12 Co 2a 0.593320 0.251840 0.905530 1.08 . .
13 Co 2a 0.840330 0.768190 0.660620 1.04 . .
14 Co 2a 0.840330 0.231810 0.160620 1.04 . .
15 Fe 2a 0.116990 0.060960 0.690810 2.12 . .
16 Fe 2a 0.116990 0.939040 0.190810 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 2a 2 S 2a 4.36 .
1 S 2a 3 S 2a 3.60 .
1 S 2a 4 S 2a 3.32 .
1 S 2a 5 Co 2a 2.17 .
1 S 2a 6 Co 2a 3.68 .
1 S 2a 7 Co 2a 2.32 .
1 S 2a 8 Co 2a 2.17 .
1 S 2a 9 Co 2a 3.54 .
1 S 2a 10 Co 2a 2.17 .
1 S 2a 11 Co 2a 2.15 .
1 S 2a 12 Co 2a 4.01 .
1 S 2a 13 Co 2a 3.77 .
1 S 2a 14 Co 2a 2.13 .
1 S 2a 15 Fe 2a 2.26 .
1 S 2a 16 Fe 2a 2.42 .
2 S 2a 3 S 2a 3.32 .
2 S 2a 4 S 2a 3.60 .
2 S 2a 5 Co 2a 3.68 .
2 S 2a 6 Co 2a 2.17 .
2 S 2a 7 Co 2a 2.17 .
2 S 2a 8 Co 2a 2.32 .
2 S 2a 9 Co 2a 2.17 .
2 S 2a 10 Co 2a 3.54 .
2 S 2a 11 Co 2a 4.01 .
2 S 2a 12 Co 2a 2.15 .
2 S 2a 13 Co 2a 2.13 .
2 S 2a 14 Co 2a 3.77 .
2 S 2a 15 Fe 2a 2.42 .
2 S 2a 16 Fe 2a 2.26 .
3 S 2a 4 S 2a 4.32 .
3 S 2a 5 Co 2a 2.28 .
3 S 2a 6 Co 2a 2.18 .
3 S 2a 7 Co 2a 2.20 .
3 S 2a 8 Co 2a 3.71 .
3 S 2a 9 Co 2a 2.22 .
3 S 2a 10 Co 2a 2.42 .
3 S 2a 11 Co 2a 3.82 .
3 S 2a 12 Co 2a 2.14 .
3 S 2a 13 Co 2a 2.15 .
3 S 2a 14 Co 2a 4.03 .
3 S 2a 15 Fe 2a 3.58 .
3 S 2a 16 Fe 2a 2.22 .
4 S 2a 5 Co 2a 2.18 .
4 S 2a 6 Co 2a 2.28 .
4 S 2a 7 Co 2a 3.71 .
4 S 2a 8 Co 2a 2.20 .
4 S 2a 9 Co 2a 2.42 .
4 S 2a 10 Co 2a 2.22 .
4 S 2a 11 Co 2a 2.14 .
4 S 2a 12 Co 2a 3.82 .
4 S 2a 13 Co 2a 4.03 .
4 S 2a 14 Co 2a 2.15 .
4 S 2a 15 Fe 2a 2.22 .
4 S 2a 16 Fe 2a 3.58 .
5 Co 2a 6 Co 2a 4.17 .
5 Co 2a 7 Co 2a 2.67 .
5 Co 2a 8 Co 2a 3.78 .
5 Co 2a 9 Co 2a 2.66 .
5 Co 2a 10 Co 2a 2.63 .
5 Co 2a 11 Co 2a 2.73 .
5 Co 2a 12 Co 2a 2.69 .
5 Co 2a 13 Co 2a 2.59 .
5 Co 2a 14 Co 2a 2.69 .
5 Co 2a 15 Fe 2a 2.77 .
5 Co 2a 16 Fe 2a 4.20 .
6 Co 2a 7 Co 2a 3.78 .
6 Co 2a 8 Co 2a 2.67 .
6 Co 2a 9 Co 2a 2.63 .
6 Co 2a 10 Co 2a 2.66 .
6 Co 2a 11 Co 2a 2.69 .
6 Co 2a 12 Co 2a 2.73 .
6 Co 2a 13 Co 2a 2.69 .
6 Co 2a 14 Co 2a 2.59 .
6 Co 2a 15 Fe 2a 4.20 .
6 Co 2a 16 Fe 2a 2.77 .
7 Co 2a 8 Co 2a 4.18 .
7 Co 2a 9 Co 2a 2.72 .
7 Co 2a 10 Co 2a 4.22 .
7 Co 2a 11 Co 2a 2.55 .
7 Co 2a 12 Co 2a 2.65 .
7 Co 2a 13 Co 2a 2.68 .
7 Co 2a 14 Co 2a 2.66 .
7 Co 2a 15 Fe 2a 2.65 .
7 Co 2a 16 Fe 2a 2.63 .
8 Co 2a 9 Co 2a 4.22 .
8 Co 2a 10 Co 2a 2.72 .
8 Co 2a 11 Co 2a 2.65 .
8 Co 2a 12 Co 2a 2.55 .
8 Co 2a 13 Co 2a 2.66 .
8 Co 2a 14 Co 2a 2.68 .
8 Co 2a 15 Fe 2a 2.63 .
8 Co 2a 16 Fe 2a 2.65 .
9 Co 2a 10 Co 2a 4.16 .
9 Co 2a 11 Co 2a 2.67 .
9 Co 2a 12 Co 2a 2.87 .
9 Co 2a 13 Co 2a 2.57 .
9 Co 2a 14 Co 2a 2.56 .
9 Co 2a 15 Fe 2a 2.72 .
9 Co 2a 16 Fe 2a 3.86 .
10 Co 2a 11 Co 2a 2.87 .
10 Co 2a 12 Co 2a 2.67 .
10 Co 2a 13 Co 2a 2.56 .
10 Co 2a 14 Co 2a 2.57 .
10 Co 2a 15 Fe 2a 3.86 .
10 Co 2a 16 Fe 2a 2.72 .
11 Co 2a 12 Co 2a 4.89 .
11 Co 2a 13 Co 2a 3.57 .
11 Co 2a 14 Co 2a 2.85 .
11 Co 2a 15 Fe 2a 2.51 .
11 Co 2a 16 Fe 2a 2.53 .
12 Co 2a 13 Co 2a 2.85 .
12 Co 2a 14 Co 2a 3.57 .
12 Co 2a 15 Fe 2a 2.53 .
12 Co 2a 16 Fe 2a 2.51 .
13 Co 2a 14 Co 2a 4.80 .
13 Co 2a 15 Fe 2a 2.62 .
13 Co 2a 16 Fe 2a 2.87 .
14 Co 2a 15 Fe 2a 2.87 .
14 Co 2a 16 Fe 2a 2.62 .
15 Fe 2a 16 Fe 2a 4.16 .
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) = (14, 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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