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Li3U2CoSe6

Alexandria ALEX

Alex-ID: agm004636769 · Space group: C2/m (#12)

Basic Information

Formula
Li3U2CoSe6
Alex-ID
agm004636769
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.79
ų
Cell a
6.6905
Å
Cell b
6.6905
Å
Cell c
6.9447
Å
α angle
99.23
°
β angle
99.23
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3U2CoSe6
Li
3.00 · 25.0%
U
2.00 · 16.7%
Co
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
-0.9884
eV/atom
Corrected total energy
-68.2456
eV
Raw total energy
-68.2456
eV

Electronic Structure

Indirect band gap
0.0470
eV
Direct band gap
0.0539
eV
DOS at Fermi level
18.5112
Total magnetisation
5.8616
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Li2USe3 U8CoSe17 Co9Se8 Co

Computed at

2022-06-27 18:19:13.994539

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: agm004636769).

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 agm004636769
data_agm004636769
_cell_length_a     6.69046
_cell_length_b     6.69046
_cell_length_c     6.94465
_cell_angle_alpha  99.22728
_cell_angle_beta   99.22728
_cell_angle_gamma  120.06551
_cell_volume       254.79376
_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 0.16978 0.83022 0.50000 1.00000
  Li2 Li 0.83022 0.16978 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  U1 U 0.33319 0.66681 0.00000 1.00000
  U2 U 0.66681 0.33319 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.91657 0.60171 0.74961 1.00000
  Se2 Se 0.76876 0.76876 0.24712 1.00000
  Se3 Se 0.08343 0.39829 0.25039 1.00000
  Se4 Se 0.60171 0.91657 0.74961 1.00000
  Se5 Se 0.23124 0.23124 0.75288 1.00000
  Se6 Se 0.39829 0.08343 0.25039 1.00000
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