Material:

Fe2CoSe4

ID:

MMD-2595

Explore database:

Compounds with the same formula: Fe2CoSe4 (3 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

Fe2CoSe4

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)

12.1192

b (Å)

3.5462

c (Å)

6.1843

α (deg.)

90.000

β (deg.)

119.198

γ (deg.)

90.000

Volume (Å3)

232.009

Density (g/cm3)

6.963

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-233.9 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: Fe2CoSe4

3 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

5.62 μB/cell

Averaged magnetic moment

0.40 μB/atom

Magnetic polarization, Js = μ0Ms

0.28 T (= 222.8 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 0.499558 0.000000 0.496735 1.85 . .
2 Fe 2a 0.258859 0.500000 0.781703 1.00 . .
3 Fe 2a 0.999558 0.500000 0.496735 1.85 . .
4 Fe 2a 0.758859 0.000000 0.781703 1.00 . .
5 Co 2a 0.239615 0.000000 0.216987 -0.08 . .
6 Co 2a 0.739615 0.500000 0.216987 -0.08 . .
7 Se 2a 0.120960 0.500000 0.955181 -0.01 . .
8 Se 2a 0.378406 0.000000 0.046005 -0.01 . .
9 Se 2a 0.137453 0.000000 0.475070 -0.01 . .
10 Se 2a 0.365150 0.500000 0.528319 0.01 . .
11 Se 2a 0.620960 0.000000 0.955181 -0.01 . .
12 Se 2a 0.878406 0.500000 0.046005 -0.01 . .
13 Se 2a 0.637453 0.500000 0.475070 -0.01 . .
14 Se 2a 0.865150 0.000000 0.528319 0.01 . .
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 4.32 .
1 Fe 2a 3 Fe 2a 6.31 .
1 Fe 2a 4 Fe 2a 2.75 .
1 Fe 2a 5 Co 2a 2.76 .
1 Fe 2a 6 Co 2a 4.34 .
1 Fe 2a 7 Se 2a 4.52 .
1 Fe 2a 8 Se 2a 2.44 .
1 Fe 2a 9 Se 2a 4.32 .
1 Fe 2a 10 Se 2a 2.48 .
1 Fe 2a 11 Se 2a 2.48 .
1 Fe 2a 12 Se 2a 4.53 .
1 Fe 2a 13 Se 2a 2.48 .
1 Fe 2a 14 Se 2a 4.34 .
2 Fe 2a 3 Fe 2a 2.75 .
2 Fe 2a 4 Fe 2a 6.31 .
2 Fe 2a 5 Co 2a 3.33 .
2 Fe 2a 6 Co 2a 5.09 .
2 Fe 2a 7 Se 2a 2.39 .
2 Fe 2a 8 Se 2a 2.37 .
2 Fe 2a 9 Se 2a 2.49 .
2 Fe 2a 10 Se 2a 2.47 .
2 Fe 2a 11 Se 2a 4.35 .
2 Fe 2a 12 Se 2a 4.64 .
2 Fe 2a 13 Se 2a 4.50 .
2 Fe 2a 14 Se 2a 4.59 .
3 Fe 2a 4 Fe 2a 4.32 .
3 Fe 2a 5 Co 2a 4.34 .
3 Fe 2a 6 Co 2a 2.76 .
3 Fe 2a 7 Se 2a 2.48 .
3 Fe 2a 8 Se 2a 4.53 .
3 Fe 2a 9 Se 2a 2.48 .
3 Fe 2a 10 Se 2a 4.34 .
3 Fe 2a 11 Se 2a 4.52 .
3 Fe 2a 12 Se 2a 2.44 .
3 Fe 2a 13 Se 2a 4.32 .
3 Fe 2a 14 Se 2a 2.48 .
4 Fe 2a 5 Co 2a 5.09 .
4 Fe 2a 6 Co 2a 3.33 .
4 Fe 2a 7 Se 2a 4.35 .
4 Fe 2a 8 Se 2a 4.64 .
4 Fe 2a 9 Se 2a 4.50 .
4 Fe 2a 10 Se 2a 4.59 .
4 Fe 2a 11 Se 2a 2.39 .
4 Fe 2a 12 Se 2a 2.37 .
4 Fe 2a 13 Se 2a 2.49 .
4 Fe 2a 14 Se 2a 2.47 .
5 Co 2a 6 Co 2a 6.31 .
5 Co 2a 7 Se 2a 2.36 .
5 Co 2a 8 Se 2a 2.38 .
5 Co 2a 9 Se 2a 2.45 .
5 Co 2a 10 Se 2a 2.51 .
5 Co 2a 11 Se 2a 4.65 .
5 Co 2a 12 Se 2a 4.35 .
5 Co 2a 13 Se 2a 4.63 .
5 Co 2a 14 Se 2a 4.46 .
6 Co 2a 7 Se 2a 4.65 .
6 Co 2a 8 Se 2a 4.35 .
6 Co 2a 9 Se 2a 4.63 .
6 Co 2a 10 Se 2a 4.46 .
6 Co 2a 11 Se 2a 2.36 .
6 Co 2a 12 Se 2a 2.38 .
6 Co 2a 13 Se 2a 2.45 .
6 Co 2a 14 Se 2a 2.51 .
7 Se 2a 8 Se 2a 3.39 .
7 Se 2a 9 Se 2a 3.55 .
7 Se 2a 10 Se 2a 3.33 .
7 Se 2a 11 Se 2a 6.31 .
7 Se 2a 12 Se 2a 3.25 .
7 Se 2a 13 Se 2a 5.12 .
7 Se 2a 14 Se 2a 3.43 .
8 Se 2a 9 Se 2a 3.31 .
8 Se 2a 10 Se 2a 3.54 .
8 Se 2a 11 Se 2a 3.25 .
8 Se 2a 12 Se 2a 6.31 .
8 Se 2a 13 Se 2a 3.45 .
8 Se 2a 14 Se 2a 5.15 .
9 Se 2a 10 Se 2a 3.16 .
9 Se 2a 11 Se 2a 5.12 .
9 Se 2a 12 Se 2a 3.45 .
9 Se 2a 13 Se 2a 6.31 .
9 Se 2a 14 Se 2a 3.47 .
10 Se 2a 11 Se 2a 3.43 .
10 Se 2a 12 Se 2a 5.15 .
10 Se 2a 13 Se 2a 3.47 .
10 Se 2a 14 Se 2a 6.31 .
11 Se 2a 12 Se 2a 3.39 .
11 Se 2a 13 Se 2a 3.55 .
11 Se 2a 14 Se 2a 3.33 .
12 Se 2a 13 Se 2a 3.31 .
12 Se 2a 14 Se 2a 3.54 .
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-1224716
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