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Li2(CeSe2)3

Alexandria ALEX

Alex-ID: agm003348005 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2(CeSe2)3
Alex-ID
agm003348005
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
263.46
ų
Cell a
4.7859
Å
Cell b
4.7859
Å
Cell c
11.9899
Å
α angle
101.51
°
β angle
101.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(CeSe2)3
Li
2.00 · 18.2%
Ce
3.00 · 27.3%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1835
eV/atom
Formation energy
-1.4535
eV/atom
Corrected total energy
-58.5610
eV
Raw total energy
-58.5610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
18.7301
Total magnetisation
2.1263
μB

Additional Information

Prototype ID

A2B3C6_169_spg139

Decomposition

Ce3Se5 Li2Se

Computed at

2022-02-02 17:48:49.897146

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: agm003348005).

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 agm003348005
data_agm003348005
_cell_length_a     4.78586
_cell_length_b     4.78586
_cell_length_c     11.98989
_cell_angle_alpha  101.51234
_cell_angle_beta   101.51234
_cell_angle_gamma  90.00000
_cell_volume       263.45647
_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 0.40019 0.40018 0.80037 1.00000
  Li2 Li 0.59981 0.59982 0.19963 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.83150 0.83150 0.66299 1.00000
  Ce3 Ce 0.16850 0.16850 0.33701 1.00000
  Se1 Se 0.07993 0.57993 0.15986 1.00000
  Se2 Se 0.57993 0.07993 0.15986 1.00000
  Se3 Se 0.92007 0.42007 0.84014 1.00000
  Se4 Se 0.42007 0.92007 0.84014 1.00000
  Se5 Se 0.70714 0.70714 0.41428 1.00000
  Se6 Se 0.29286 0.29286 0.58572 1.00000
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