Material:

Fe2CoSe4

ID:

MMD-2475

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

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/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

4

Structure search

MP

Lattice parameters:

a (Å)

12.1948

b (Å)

3.4739

c (Å)

6.0879

α (deg.)

90.000

β (deg.)

117.080

γ (deg.)

90.000

Volume (Å3)

229.625

Density (g/cm3)

7.036

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-245.1 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: 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

7.57 μB/cell

Averaged magnetic moment

0.54 μB/atom

Magnetic polarization, Js = μ0Ms

0.38 T (= 302.4 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 4i 0.241167 0.500000 0.693872 1.90 . .
2 Fe 4i 0.758833 0.500000 0.306128 1.90 . .
3 Fe 4i 0.741167 0.000000 0.693872 1.90 . .
4 Fe 4i 0.258833 0.000000 0.306128 1.90 . .
5 Co 2a 0.000000 0.000000 0.000000 -0.10 . .
6 Co 2a 0.500000 0.500000 -0.000000 -0.10 . .
7 Se 4i 0.106930 0.000000 0.444517 -0.02 . .
8 Se 4i 0.893070 0.000000 0.555483 -0.02 . .
9 Se 4i 0.606930 0.500000 0.444517 -0.02 . .
10 Se 4i 0.393070 0.500000 0.555483 -0.02 . .
11 Se 4i 0.135654 0.500000 0.978849 0.01 . .
12 Se 4i 0.864346 0.500000 0.021151 0.01 . .
13 Se 4i 0.635654 0.000000 0.978849 0.01 . .
14 Se 4i 0.364346 0.000000 0.021151 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 4i 2 Fe 4i 5.25 .
1 Fe 4i 3 Fe 4i 6.34 .
1 Fe 4i 4 Fe 4i 3.02 .
1 Fe 4i 5 Co 2a 4.27 .
1 Fe 4i 6 Co 2a 2.84 .
1 Fe 4i 7 Se 4i 2.40 .
1 Fe 4i 8 Se 4i 4.30 .
1 Fe 4i 9 Se 4i 4.71 .
1 Fe 4i 10 Se 4i 2.36 .
1 Fe 4i 11 Se 4i 2.59 .
1 Fe 4i 12 Se 4i 4.56 .
1 Fe 4i 13 Se 4i 4.64 .
1 Fe 4i 14 Se 4i 2.55 .
2 Fe 4i 3 Fe 4i 3.02 .
2 Fe 4i 4 Fe 4i 6.34 .
2 Fe 4i 5 Co 2a 4.27 .
2 Fe 4i 6 Co 2a 2.84 .
2 Fe 4i 7 Se 4i 4.30 .
2 Fe 4i 8 Se 4i 2.40 .
2 Fe 4i 9 Se 4i 2.36 .
2 Fe 4i 10 Se 4i 4.71 .
2 Fe 4i 11 Se 4i 4.56 .
2 Fe 4i 12 Se 4i 2.59 .
2 Fe 4i 13 Se 4i 2.55 .
2 Fe 4i 14 Se 4i 4.64 .
3 Fe 4i 4 Fe 4i 5.25 .
3 Fe 4i 5 Co 2a 2.84 .
3 Fe 4i 6 Co 2a 4.27 .
3 Fe 4i 7 Se 4i 4.71 .
3 Fe 4i 8 Se 4i 2.36 .
3 Fe 4i 9 Se 4i 2.40 .
3 Fe 4i 10 Se 4i 4.30 .
3 Fe 4i 11 Se 4i 4.64 .
3 Fe 4i 12 Se 4i 2.55 .
3 Fe 4i 13 Se 4i 2.59 .
3 Fe 4i 14 Se 4i 4.56 .
4 Fe 4i 5 Co 2a 2.84 .
4 Fe 4i 6 Co 2a 4.27 .
4 Fe 4i 7 Se 4i 2.36 .
4 Fe 4i 8 Se 4i 4.71 .
4 Fe 4i 9 Se 4i 4.30 .
4 Fe 4i 10 Se 4i 2.40 .
4 Fe 4i 11 Se 4i 2.55 .
4 Fe 4i 12 Se 4i 4.64 .
4 Fe 4i 13 Se 4i 4.56 .
4 Fe 4i 14 Se 4i 2.59 .
5 Co 2a 6 Co 2a 6.34 .
5 Co 2a 7 Se 4i 2.41 .
5 Co 2a 8 Se 4i 2.41 .
5 Co 2a 9 Se 4i 4.76 .
5 Co 2a 10 Se 4i 4.76 .
5 Co 2a 11 Se 4i 2.44 .
5 Co 2a 12 Se 4i 2.44 .
5 Co 2a 13 Se 4i 4.39 .
5 Co 2a 14 Se 4i 4.39 .
6 Co 2a 7 Se 4i 4.76 .
6 Co 2a 8 Se 4i 4.76 .
6 Co 2a 9 Se 4i 2.41 .
6 Co 2a 10 Se 4i 2.41 .
6 Co 2a 11 Se 4i 4.39 .
6 Co 2a 12 Se 4i 4.39 .
6 Co 2a 13 Se 4i 2.44 .
6 Co 2a 14 Se 4i 2.44 .
7 Se 4i 8 Se 4i 2.98 .
7 Se 4i 9 Se 4i 6.34 .
7 Se 4i 10 Se 4i 3.67 .
7 Se 4i 11 Se 4i 3.48 .
7 Se 4i 12 Se 4i 3.39 .
7 Se 4i 13 Se 4i 5.12 .
7 Se 4i 14 Se 4i 3.48 .
8 Se 4i 9 Se 4i 3.67 .
8 Se 4i 10 Se 4i 6.34 .
8 Se 4i 11 Se 4i 3.39 .
8 Se 4i 12 Se 4i 3.48 .
8 Se 4i 13 Se 4i 3.48 .
8 Se 4i 14 Se 4i 5.12 .
9 Se 4i 10 Se 4i 2.98 .
9 Se 4i 11 Se 4i 5.12 .
9 Se 4i 12 Se 4i 3.48 .
9 Se 4i 13 Se 4i 3.48 .
9 Se 4i 14 Se 4i 3.39 .
10 Se 4i 11 Se 4i 3.48 .
10 Se 4i 12 Se 4i 5.12 .
10 Se 4i 13 Se 4i 3.39 .
10 Se 4i 14 Se 4i 3.48 .
11 Se 4i 12 Se 4i 3.43 .
11 Se 4i 13 Se 4i 6.34 .
11 Se 4i 14 Se 4i 3.19 .
12 Se 4i 13 Se 4i 3.19 .
12 Se 4i 14 Se 4i 6.34 .
13 Se 4i 14 Se 4i 3.43 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1078104
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: