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Li2CuCl3

Alexandria ALEX

Alex-ID: agm070985447 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Li2CuCl3
Alex-ID
agm070985447
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
830.00
ų
Cell a
9.3978
Å
Cell b
9.3978
Å
Cell c
9.3978
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CuCl3
Li
8.00 · 33.3%
Cu
4.00 · 16.7%
Cl
12.00 · 50.0%

Energy & Stability

Energy above hull
0.1227
eV/atom
Formation energy
-1.5350
eV/atom
Corrected total energy
-83.8369
eV
Raw total energy
-83.8369
eV

Electronic Structure

Indirect band gap
2.4731
eV
Direct band gap
2.4991
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4970
μB

Additional Information

Prototype ID

AB2C3_6000_spg212

Decomposition

Cu3Cl4 Cu LiCl

Computed at

2024-08-07 00:20:27.511475

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: agm070985447).

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 agm070985447
data_agm070985447
_cell_length_a     9.39781
_cell_length_b     9.39781
_cell_length_c     9.39781
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       830.00341
_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 0.00651 0.00651 0.00651 1.00000
  Li2 Li 0.49349 0.99349 0.50651 1.00000
  Li3 Li 0.99349 0.50651 0.49349 1.00000
  Li4 Li 0.50651 0.49349 0.99349 1.00000
  Li5 Li 0.25651 0.75651 0.74349 1.00000
  Li6 Li 0.24349 0.24349 0.24349 1.00000
  Li7 Li 0.75651 0.74349 0.25651 1.00000
  Li8 Li 0.74349 0.25651 0.75651 1.00000
  Cu1 Cu 0.62500 0.62500 0.62500 1.00000
  Cu2 Cu 0.87500 0.37500 0.12500 1.00000
  Cu3 Cu 0.37500 0.12500 0.87500 1.00000
  Cu4 Cu 0.12500 0.87500 0.37500 1.00000
  Cl1 Cl 0.12500 0.70607 0.54393 1.00000
  Cl2 Cl 0.37500 0.29393 0.04393 1.00000
  Cl3 Cl 0.87500 0.20607 0.95607 1.00000
  Cl4 Cl 0.62500 0.79393 0.45607 1.00000
  Cl5 Cl 0.54393 0.12500 0.70607 1.00000
  Cl6 Cl 0.04393 0.37500 0.29393 1.00000
  Cl7 Cl 0.95607 0.87500 0.20607 1.00000
  Cl8 Cl 0.45607 0.62500 0.79393 1.00000
  Cl9 Cl 0.70607 0.54393 0.12500 1.00000
  Cl10 Cl 0.29393 0.04393 0.37500 1.00000
  Cl11 Cl 0.20607 0.95607 0.87500 1.00000
  Cl12 Cl 0.79393 0.45607 0.62500 1.00000
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