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LiCe4Cl8

Alexandria ALEX

Alex-ID: agm098004983 · Space group: P-3m1 (#164)

Basic Information

Formula
LiCe4Cl8
Alex-ID
agm098004983
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
344.01
ų
Cell a
7.1076
Å
Cell b
7.4759
Å
Cell c
7.4757
Å
α angle
60.00
°
β angle
89.94
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCe4Cl8
Li
1.00 · 7.7%
Ce
4.00 · 30.8%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
-2.1915
eV/atom
Corrected total energy
-64.1693
eV
Raw total energy
-64.1693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
17.4332
Total magnetisation
7.6478
μB

Additional Information

Prototype ID

AB4C8_344_spg12

Decomposition

Ce2Cl5 Ce LiCl

Computed at

2025-06-16 14:22:05

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: agm098004983).

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 agm098004983
data_agm098004983
_cell_length_a     7.10758
_cell_length_b     7.47588
_cell_length_c     7.47573
_cell_angle_alpha  60.00124
_cell_angle_beta   89.94460
_cell_angle_gamma  89.98596
_cell_volume       344.01176
_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 0.49997 0.00072 0.99992 1.00000
  Ce1 Ce 1.00000 0.99992 0.00001 1.00000
  Ce2 Ce 1.00000 0.49996 0.00001 1.00000
  Ce3 Ce 0.99999 0.49994 0.49999 1.00000
  Ce4 Ce 0.00002 0.99992 0.50003 1.00000
  Cl1 Cl 0.27307 0.83707 0.83674 1.00000
  Cl2 Cl 0.27316 0.32593 0.83680 1.00000
  Cl3 Cl 0.26223 0.33331 0.33301 1.00000
  Cl4 Cl 0.27316 0.83713 0.32560 1.00000
  Cl5 Cl 0.72685 0.16275 0.67441 1.00000
  Cl6 Cl 0.73777 0.66654 0.66700 1.00000
  Cl7 Cl 0.72689 0.67398 0.16320 1.00000
  Cl8 Cl 0.72690 0.16282 0.16329 1.00000
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