Material:

Fe(CoSe2)2

ID:

MMD-2463

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

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/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

4

Structure search

MP

Lattice parameters:

a (Å)

12.1987

b (Å)

3.5511

c (Å)

6.1994

α (deg.)

90.000

β (deg.)

119.811

γ (deg.)

90.000

Volume (Å3)

233.014

Density (g/cm3)

6.977

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-266.1 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

4.61 μB/cell

Averaged magnetic moment

0.33 μB/atom

Magnetic polarization, Js = μ0Ms

0.23 T (= 183.0 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 0.000000 0.000000 0.000000 2.10 . .
2 Fe 2a 0.500000 0.500000 0.000000 2.10 . .
3 Co 4i 0.739046 0.000000 0.720628 0.07 . .
4 Co 4i 0.760954 0.500000 0.279372 0.07 . .
5 Co 4i 0.239046 0.500000 0.720628 0.07 . .
6 Co 4i 0.260954 0.000000 0.279372 0.07 . .
7 Se 4i 0.874099 0.000000 0.545392 0.00 . .
8 Se 4i 0.625901 0.500000 0.454608 0.00 . .
9 Se 4i 0.637610 0.000000 0.975696 0.00 . .
10 Se 4i 0.862390 0.500000 0.024304 0.00 . .
11 Se 4i 0.374099 0.500000 0.545392 0.00 . .
12 Se 4i 0.125901 0.000000 0.454608 0.00 . .
13 Se 4i 0.137610 0.500000 0.975696 0.00 . .
14 Se 4i 0.362390 0.000000 0.024304 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 6.35 .
1 Fe 2a 3 Co 4i 2.77 .
1 Fe 2a 4 Co 4i 4.32 .
1 Fe 2a 5 Co 4i 4.32 .
1 Fe 2a 6 Co 4i 2.77 .
1 Fe 2a 7 Se 4i 2.45 .
1 Fe 2a 8 Se 4i 4.48 .
1 Fe 2a 9 Se 4i 4.35 .
1 Fe 2a 10 Se 4i 2.50 .
1 Fe 2a 11 Se 4i 4.48 .
1 Fe 2a 12 Se 4i 2.45 .
1 Fe 2a 13 Se 4i 2.50 .
1 Fe 2a 14 Se 4i 4.35 .
2 Fe 2a 3 Co 4i 4.32 .
2 Fe 2a 4 Co 4i 2.77 .
2 Fe 2a 5 Co 4i 2.77 .
2 Fe 2a 6 Co 4i 4.32 .
2 Fe 2a 7 Se 4i 4.48 .
2 Fe 2a 8 Se 4i 2.45 .
2 Fe 2a 9 Se 4i 2.50 .
2 Fe 2a 10 Se 4i 4.35 .
2 Fe 2a 11 Se 4i 2.45 .
2 Fe 2a 12 Se 4i 4.48 .
2 Fe 2a 13 Se 4i 4.35 .
2 Fe 2a 14 Se 4i 2.50 .
3 Co 4i 4 Co 4i 3.38 .
3 Co 4i 5 Co 4i 6.35 .
3 Co 4i 6 Co 4i 5.06 .
3 Co 4i 7 Se 4i 2.38 .
3 Co 4i 8 Se 4i 2.35 .
3 Co 4i 9 Se 4i 2.44 .
3 Co 4i 10 Se 4i 2.48 .
3 Co 4i 11 Se 4i 4.40 .
3 Co 4i 12 Se 4i 4.65 .
3 Co 4i 13 Se 4i 4.65 .
3 Co 4i 14 Se 4i 4.47 .
4 Co 4i 5 Co 4i 5.06 .
4 Co 4i 6 Co 4i 6.35 .
4 Co 4i 7 Se 4i 2.35 .
4 Co 4i 8 Se 4i 2.38 .
4 Co 4i 9 Se 4i 2.48 .
4 Co 4i 10 Se 4i 2.44 .
4 Co 4i 11 Se 4i 4.65 .
4 Co 4i 12 Se 4i 4.40 .
4 Co 4i 13 Se 4i 4.47 .
4 Co 4i 14 Se 4i 4.65 .
5 Co 4i 6 Co 4i 3.38 .
5 Co 4i 7 Se 4i 4.40 .
5 Co 4i 8 Se 4i 4.65 .
5 Co 4i 9 Se 4i 4.65 .
5 Co 4i 10 Se 4i 4.47 .
5 Co 4i 11 Se 4i 2.38 .
5 Co 4i 12 Se 4i 2.35 .
5 Co 4i 13 Se 4i 2.44 .
5 Co 4i 14 Se 4i 2.48 .
6 Co 4i 7 Se 4i 4.65 .
6 Co 4i 8 Se 4i 4.40 .
6 Co 4i 9 Se 4i 4.47 .
6 Co 4i 10 Se 4i 4.65 .
6 Co 4i 11 Se 4i 2.35 .
6 Co 4i 12 Se 4i 2.38 .
6 Co 4i 13 Se 4i 2.48 .
6 Co 4i 14 Se 4i 2.44 .
7 Se 4i 8 Se 4i 3.31 .
7 Se 4i 9 Se 4i 3.27 .
7 Se 4i 10 Se 4i 3.52 .
7 Se 4i 11 Se 4i 6.35 .
7 Se 4i 12 Se 4i 3.39 .
7 Se 4i 13 Se 4i 3.48 .
7 Se 4i 14 Se 4i 5.17 .
8 Se 4i 9 Se 4i 3.52 .
8 Se 4i 10 Se 4i 3.27 .
8 Se 4i 11 Se 4i 3.39 .
8 Se 4i 12 Se 4i 6.35 .
8 Se 4i 13 Se 4i 5.17 .
8 Se 4i 14 Se 4i 3.48 .
9 Se 4i 10 Se 4i 3.15 .
9 Se 4i 11 Se 4i 3.48 .
9 Se 4i 12 Se 4i 5.17 .
9 Se 4i 13 Se 4i 6.35 .
9 Se 4i 14 Se 4i 3.52 .
10 Se 4i 11 Se 4i 5.17 .
10 Se 4i 12 Se 4i 3.48 .
10 Se 4i 13 Se 4i 3.52 .
10 Se 4i 14 Se 4i 6.35 .
11 Se 4i 12 Se 4i 3.31 .
11 Se 4i 13 Se 4i 3.27 .
11 Se 4i 14 Se 4i 3.52 .
12 Se 4i 13 Se 4i 3.52 .
12 Se 4i 14 Se 4i 3.27 .
13 Se 4i 14 Se 4i 3.15 .
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-1025235
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