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LiCo5Se8

Alexandria ALEX

Alex-ID: agm006115043 · Space group: F-43m (#216)

Basic Information

Formula
LiCo5Se8
Alex-ID
agm006115043
Elements
3
Sites
14
Space group
F-43m (#216)
Crystal system
cubic
Volume
251.63
ų
Cell a
7.0864
Å
Cell b
7.0864
Å
Cell c
7.0864
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCo5Se8
Li
1.00 · 7.1%
Co
5.00 · 35.7%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-0.3521
eV/atom
Corrected total energy
-70.3865
eV
Raw total energy
-70.3865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9950
Total magnetisation
1.5220
μB

Additional Information

Prototype ID

AB5C8_44_spg216

Decomposition

Co9Se8 CoSe2 Li2Se

Computed at

2023-08-11 04:09:01.300935

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: agm006115043).

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 agm006115043
data_agm006115043
_cell_length_a     7.08640
_cell_length_b     7.08640
_cell_length_c     7.08640
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       251.62945
_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
  Li1 Li 0.25000 0.25000 0.25000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.62323 0.62323 0.13030 1.00000
  Co3 Co 0.62323 0.62323 0.62323 1.00000
  Co4 Co 0.13030 0.62323 0.62323 1.00000
  Co5 Co 0.62323 0.13030 0.62323 1.00000
  Se1 Se 0.38972 0.83083 0.38972 1.00000
  Se2 Se 0.83083 0.38972 0.38972 1.00000
  Se3 Se 0.38972 0.38972 0.38972 1.00000
  Se4 Se 0.38972 0.38972 0.83083 1.00000
  Se5 Se 0.86584 0.86584 0.40248 1.00000
  Se6 Se 0.40248 0.86584 0.86584 1.00000
  Se7 Se 0.86584 0.86584 0.86584 1.00000
  Se8 Se 0.86584 0.40248 0.86584 1.00000
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