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Fe2CoSe4

Alexandria ALEX

Alex-ID: agm005263768 · Space group: Cm (#8)

Basic Information

Formula
Fe2CoSe4
Alex-ID
agm005263768
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
138.10
ų
Cell a
3.6388
Å
Cell b
7.1015
Å
Cell c
6.5745
Å
α angle
120.84
°
β angle
106.06
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2CoSe4
Fe
2.00 · 28.6%
Co
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
-0.2229
eV/atom
Corrected total energy
-39.5719
eV
Raw total energy
-39.5719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
5.1688
Total magnetisation
3.9682
μB

Additional Information

Prototype ID

AB2C4_416_spg139

Decomposition

FeSe2 FeCoSe2

Computed at

2024-10-04 10:02:56

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005263768).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005263768
data_agm005263768
_cell_length_a     3.63876
_cell_length_b     7.10145
_cell_length_c     6.57448
_cell_angle_alpha  120.83974
_cell_angle_beta   106.05665
_cell_angle_gamma  89.99131
_cell_volume       138.09508
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Fe1 Fe 0.86974 0.59939 0.81065 1.00000
  Fe2 Fe 0.49453 0.57788 0.06051 1.00000
  Co1 Co 0.12968 0.53749 0.33103 1.00000
  Se1 Se 0.10264 0.84173 0.27697 1.00000
  Se2 Se 0.64983 0.35059 0.37119 1.00000
  Se3 Se 0.34907 0.79031 0.76952 1.00000
  Se4 Se 0.90450 0.30260 0.88013 1.00000
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