Material:

Fe2CoSe4

ID:

MMD-2785

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

triclinic

Space group number

1

Hermann-Mauguin

P1

Hall

P 1

Point group

1

Structure data:

Normalized formula

Fe2CoSe4

The number of formula units per unit cell

1

The total number of atoms per unit cell

7

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

4.6714

b (Å)

5.0617

c (Å)

5.8969

α (deg.)

65.416

β (deg.)

67.298

γ (deg.)

89.406

Volume (Å3)

115.080

Density (g/cm3)

7.019

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-20.4 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: 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

3.36 μB/cell

Averaged magnetic moment

0.48 μB/atom

Magnetic polarization, Js = μ0Ms

0.34 T (= 270.6 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 1a 0.136053 0.398789 0.841191 1.74 . .
2 Fe 1a 0.389173 0.206961 0.228111 1.92 . .
3 Co 1a 0.912088 0.540575 0.252690 -0.40 . .
4 Se 1a 0.148828 0.885505 0.773012 -0.01 . .
5 Se 1a 0.375824 0.612710 0.326766 -0.02 . .
6 Se 1a 0.668582 0.306359 0.770448 -0.01 . .
7 Se 1a 0.869453 0.049099 0.307782 -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 1a 2 Fe 1a 2.79 .
1 Fe 1a 3 Co 1a 2.64 .
1 Fe 1a 4 Se 1a 2.32 .
1 Fe 1a 5 Se 1a 2.51 .
1 Fe 1a 6 Se 1a 2.43 .
1 Fe 1a 7 Se 1a 2.37 .
2 Fe 1a 3 Co 1a 2.78 .
2 Fe 1a 4 Se 1a 2.67 .
2 Fe 1a 5 Se 1a 2.35 .
2 Fe 1a 6 Se 1a 2.32 .
2 Fe 1a 7 Se 1a 2.37 .
3 Co 1a 4 Se 1a 2.41 .
3 Co 1a 5 Se 1a 2.42 .
3 Co 1a 6 Se 1a 2.52 .
3 Co 1a 7 Se 1a 2.37 .
4 Se 1a 5 Se 1a 3.29 .
4 Se 1a 6 Se 1a 3.08 .
4 Se 1a 7 Se 1a 3.25 .
5 Se 1a 6 Se 1a 3.20 .
5 Se 1a 7 Se 1a 3.15 .
6 Se 1a 7 Se 1a 3.31 .
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-676089
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: