Material:

FeCoSi2

ID:

MMD-2620

Explore database:

Compounds with the same formula: FeCoSi2 (1 entry found)
Compounds with the same elements: Fe-Co-Si (5 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

FeCoSi2

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

4.4444

b (Å)

4.4382

c (Å)

4.4518

α (deg.)

90.000

β (deg.)

90.141

γ (deg.)

90.000

Volume (Å3)

87.813

Density (g/cm3)

6.465

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-557.5 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: FeCoSi2

1 entry found

Compounds with the same elements: Fe-Co-Si

5 entries found

Binary compounds in Fe-Co system

11 entries found

Binary compounds in Fe-Si system

47 entries found

Binary compounds in Co-Si system

17 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.03 μB/cell

Averaged magnetic moment

0.25 μB/atom

Magnetic polarization, Js = μ0Ms

0.27 T (= 214.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.24 MJ/m3 (= 0.13 meV/cell)

Magnetic anisotropy constant, Kb-c

0.24 MJ/m3 (= 0.13 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.01 MJ/m3 (= -0.00 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

2.05

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2a 0.858296 0.359086 0.613682 0.66 . .
2 Fe 2a 0.141704 0.859086 0.386318 0.66 . .
3 Co 2a 0.637287 0.638599 0.106143 0.43 . .
4 Co 2a 0.362713 0.138599 0.893857 0.43 . .
5 Si 2a 0.341592 0.343395 0.412064 -0.02 . .
6 Si 2a 0.658408 0.843395 0.587936 -0.02 . .
7 Si 2a 0.156297 0.658919 0.905256 -0.02 . .
8 Si 2a 0.843703 0.158919 0.094744 -0.02 . .
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 Fe 2a 2 Fe 2a 2.75 .
1 Fe 2a 3 Co 2a 2.71 .
1 Fe 2a 4 Co 2a 2.72 .
1 Fe 2a 5 Si 2a 2.33 .
1 Fe 2a 6 Si 2a 2.33 .
1 Fe 2a 7 Si 2a 2.28 .
1 Fe 2a 8 Si 2a 2.32 .
2 Fe 2a 3 Co 2a 2.72 .
2 Fe 2a 4 Co 2a 2.71 .
2 Fe 2a 5 Si 2a 2.33 .
2 Fe 2a 6 Si 2a 2.33 .
2 Fe 2a 7 Si 2a 2.32 .
2 Fe 2a 8 Si 2a 2.28 .
3 Co 2a 4 Co 2a 2.70 .
3 Co 2a 5 Si 2a 2.30 .
3 Co 2a 6 Si 2a 2.33 .
3 Co 2a 7 Si 2a 2.32 .
3 Co 2a 8 Si 2a 2.32 .
4 Co 2a 5 Si 2a 2.33 .
4 Co 2a 6 Si 2a 2.30 .
4 Co 2a 7 Si 2a 2.32 .
4 Co 2a 8 Si 2a 2.32 .
5 Si 2a 6 Si 2a 2.74 .
5 Si 2a 7 Si 2a 2.73 .
5 Si 2a 8 Si 2a 2.75 .
6 Si 2a 7 Si 2a 2.75 .
6 Si 2a 8 Si 2a 2.73 .
7 Si 2a 8 Si 2a 2.75 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (12, 12, 12) 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

Materials Project: mp-1224983
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