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LiCe(CuCl4)2

Alexandria ALEX

Alex-ID: agm004890722 · Space group: P-1 (#2)

Basic Information

Formula
LiCe(CuCl4)2
Alex-ID
agm004890722
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
321.76
ų
Cell a
6.6175
Å
Cell b
6.5066
Å
Cell c
7.7317
Å
α angle
77.75
°
β angle
88.50
°
γ angle
97.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCe(CuCl4)2
Li
1.00 · 8.3%
Ce
1.00 · 8.3%
Cu
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-1.6874
eV/atom
Corrected total energy
-46.4477
eV
Raw total energy
-46.4477
eV

Electronic Structure

Indirect band gap
0.2530
eV
Direct band gap
0.2756
eV
DOS at Fermi level
2.7313
Total magnetisation
-1.0763
μB

Additional Information

Prototype ID

ABC2D8_373_spg2

Decomposition

CeCl4 CeCu5Cl12 Ce(CuCl3)2 LiCl

Computed at

2023-01-09 02:24:51.615707

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: agm004890722).

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 agm004890722
data_agm004890722
_cell_length_a     6.61753
_cell_length_b     6.50661
_cell_length_c     7.73168
_cell_angle_alpha  77.74671
_cell_angle_beta   88.50406
_cell_angle_gamma  97.84316
_cell_volume       321.75909
_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 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.53733 0.38314 0.68017 1.00000
  Cu2 Cu 0.46267 0.61686 0.31983 1.00000
  Cl1 Cl 0.14818 0.76763 0.28589 1.00000
  Cl2 Cl 0.64044 0.74457 0.05624 1.00000
  Cl3 Cl 0.88253 0.20983 0.22704 1.00000
  Cl4 Cl 0.85182 0.23237 0.71411 1.00000
  Cl5 Cl 0.35956 0.25543 0.94376 1.00000
  Cl6 Cl 0.11747 0.79017 0.77296 1.00000
  Cl7 Cl 0.63198 0.72567 0.54477 1.00000
  Cl8 Cl 0.36802 0.27433 0.45523 1.00000
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