Material:

Fe(CoSe2)2

ID:

MMD-2632

Explore database:

Compounds with the same formula: Fe(CoSe2)2 (2 entries found)
Compounds with the same elements: Fe-Co-Se (6 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

8

Hermann-Mauguin

Cm

Hall

C -2y

Point group

m

Structure data:

Normalized formula

Fe(CoSe2)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

11.9221

b (Å)

3.5345

c (Å)

6.1291

α (deg.)

90.000

β (deg.)

118.590

γ (deg.)

90.000

Volume (Å3)

226.775

Density (g/cm3)

7.169

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-242.4 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: Fe(CoSe2)2

2 entries found

Compounds with the same elements: Fe-Co-Se

6 entries found

Binary compounds in Fe-Co system

11 entries found

Binary compounds in Fe-Se system

15 entries found

Binary compounds in Co-Se system

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.45 μB/cell

Averaged magnetic moment

0.25 μB/atom

Magnetic polarization, Js = μ0Ms

0.18 T (= 143.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2a 0.739863 0.000000 0.712262 1.38 . .
2 Fe 2a 0.239863 0.500000 0.712262 1.38 . .
3 Co 2a 0.997594 0.000000 0.997587 0.24 . .
4 Co 2a 0.763335 0.500000 0.290336 0.08 . .
5 Co 2a 0.497594 0.500000 0.997587 0.24 . .
6 Co 2a 0.263335 0.000000 0.290336 0.08 . .
7 Se 2a 0.617480 0.500000 0.448336 -0.01 . .
8 Se 2a 0.882236 0.000000 0.548707 -0.01 . .
9 Se 2a 0.864837 0.500000 0.025216 0.00 . .
10 Se 2a 0.634655 0.000000 0.977556 0.00 . .
11 Se 2a 0.117480 0.000000 0.448336 -0.01 . .
12 Se 2a 0.382236 0.500000 0.548707 -0.01 . .
13 Se 2a 0.364837 0.000000 0.025216 0.00 . .
14 Se 2a 0.134655 0.500000 0.977556 0.00 . .
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 6.22 .
1 Fe 2a 3 Co 2a 2.71 .
1 Fe 2a 4 Co 2a 3.25 .
1 Fe 2a 5 Co 2a 4.31 .
1 Fe 2a 6 Co 2a 4.99 .
1 Fe 2a 7 Se 2a 2.37 .
1 Fe 2a 8 Se 2a 2.35 .
1 Fe 2a 9 Se 2a 2.51 .
1 Fe 2a 10 Se 2a 2.48 .
1 Fe 2a 11 Se 2a 4.60 .
1 Fe 2a 12 Se 2a 4.27 .
1 Fe 2a 13 Se 2a 4.44 .
1 Fe 2a 14 Se 2a 4.54 .
2 Fe 2a 3 Co 2a 4.31 .
2 Fe 2a 4 Co 2a 4.99 .
2 Fe 2a 5 Co 2a 2.71 .
2 Fe 2a 6 Co 2a 3.25 .
2 Fe 2a 7 Se 2a 4.60 .
2 Fe 2a 8 Se 2a 4.27 .
2 Fe 2a 9 Se 2a 4.44 .
2 Fe 2a 10 Se 2a 4.54 .
2 Fe 2a 11 Se 2a 2.37 .
2 Fe 2a 12 Se 2a 2.35 .
2 Fe 2a 13 Se 2a 2.51 .
2 Fe 2a 14 Se 2a 2.48 .
3 Co 2a 4 Co 2a 4.26 .
3 Co 2a 5 Co 2a 6.22 .
3 Co 2a 6 Co 2a 2.80 .
3 Co 2a 7 Se 2a 4.52 .
3 Co 2a 8 Se 2a 2.42 .
3 Co 2a 9 Se 2a 2.43 .
3 Co 2a 10 Se 2a 4.27 .
3 Co 2a 11 Se 2a 2.43 .
3 Co 2a 12 Se 2a 4.55 .
3 Co 2a 13 Se 2a 4.30 .
3 Co 2a 14 Se 2a 2.45 .
4 Co 2a 5 Co 2a 2.80 .
4 Co 2a 6 Co 2a 6.22 .
4 Co 2a 7 Se 2a 2.36 .
4 Co 2a 8 Se 2a 2.34 .
4 Co 2a 9 Se 2a 2.45 .
4 Co 2a 10 Se 2a 2.52 .
4 Co 2a 11 Se 2a 4.24 .
4 Co 2a 12 Se 2a 4.64 .
4 Co 2a 13 Se 2a 4.58 .
4 Co 2a 14 Se 2a 4.42 .
5 Co 2a 6 Co 2a 4.26 .
5 Co 2a 7 Se 2a 2.43 .
5 Co 2a 8 Se 2a 4.55 .
5 Co 2a 9 Se 2a 4.30 .
5 Co 2a 10 Se 2a 2.45 .
5 Co 2a 11 Se 2a 4.52 .
5 Co 2a 12 Se 2a 2.42 .
5 Co 2a 13 Se 2a 2.43 .
5 Co 2a 14 Se 2a 4.27 .
6 Co 2a 7 Se 2a 4.24 .
6 Co 2a 8 Se 2a 4.64 .
6 Co 2a 9 Se 2a 4.58 .
6 Co 2a 10 Se 2a 4.42 .
6 Co 2a 11 Se 2a 2.36 .
6 Co 2a 12 Se 2a 2.34 .
6 Co 2a 13 Se 2a 2.45 .
6 Co 2a 14 Se 2a 2.52 .
7 Se 2a 8 Se 2a 3.41 .
7 Se 2a 9 Se 2a 3.35 .
7 Se 2a 10 Se 2a 3.47 .
7 Se 2a 11 Se 2a 6.22 .
7 Se 2a 12 Se 2a 3.15 .
7 Se 2a 13 Se 2a 3.38 .
7 Se 2a 14 Se 2a 5.06 .
8 Se 2a 9 Se 2a 3.50 .
8 Se 2a 10 Se 2a 3.33 .
8 Se 2a 11 Se 2a 3.15 .
8 Se 2a 12 Se 2a 6.22 .
8 Se 2a 13 Se 2a 5.05 .
8 Se 2a 14 Se 2a 3.39 .
9 Se 2a 10 Se 2a 3.16 .
9 Se 2a 11 Se 2a 3.38 .
9 Se 2a 12 Se 2a 5.05 .
9 Se 2a 13 Se 2a 6.22 .
9 Se 2a 14 Se 2a 3.37 .
10 Se 2a 11 Se 2a 5.06 .
10 Se 2a 12 Se 2a 3.39 .
10 Se 2a 13 Se 2a 3.37 .
10 Se 2a 14 Se 2a 6.22 .
11 Se 2a 12 Se 2a 3.41 .
11 Se 2a 13 Se 2a 3.35 .
11 Se 2a 14 Se 2a 3.47 .
12 Se 2a 13 Se 2a 3.50 .
12 Se 2a 14 Se 2a 3.33 .
13 Se 2a 14 Se 2a 3.16 .
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:


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) = (None, None, None) 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-1225174
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