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LiCuCl3

Alexandria ALEX

Alex-ID: agm005751656 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiCuCl3
Alex-ID
agm005751656
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
293.42
ų
Cell a
7.3114
Å
Cell b
6.5417
Å
Cell c
6.9522
Å
α angle
118.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCuCl3
Li
2.00 · 20.0%
Cu
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1212
eV/atom
Formation energy
-1.2537
eV/atom
Corrected total energy
-32.2072
eV
Raw total energy
-32.2072
eV

Electronic Structure

Indirect band gap
0.1419
eV
Direct band gap
0.2109
eV
DOS at Fermi level
3.6298
Total magnetisation
1.9087
μB

Additional Information

Prototype ID

ABC3_369_spg36

Decomposition

CuCl2 LiCl

Computed at

2023-07-04 13:57:03.602256

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: agm005751656).

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 agm005751656
data_agm005751656
_cell_length_a     7.31142
_cell_length_b     6.54169
_cell_length_c     6.95223
_cell_angle_alpha  118.06507
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00000
_cell_volume       293.41896
_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 0.66657 0.55634 0.11268 1.00000
  Li2 Li 0.16657 0.44366 0.88732 1.00000
  Cu1 Cu 0.80205 0.89744 0.79487 1.00000
  Cu2 Cu 0.30205 0.10256 0.20513 1.00000
  Cl1 Cl 0.90894 0.74469 0.99380 1.00000
  Cl2 Cl 0.90894 0.24911 0.99380 1.00000
  Cl3 Cl 0.64413 0.75142 0.50283 1.00000
  Cl4 Cl 0.40894 0.75089 0.00620 1.00000
  Cl5 Cl 0.40894 0.25531 0.00620 1.00000
  Cl6 Cl 0.14413 0.24858 0.49717 1.00000
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