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LaCuCl4

Alexandria ALEX

Alex-ID: agm003741069 · Space group: I4_1/amd (#141)

Basic Information

Formula
LaCuCl4
Alex-ID
agm003741069
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
330.91
ų
Cell a
7.5586
Å
Cell b
7.5586
Å
Cell c
7.5586
Å
α angle
107.29
°
β angle
107.29
°
γ angle
113.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCuCl4
La
2.00 · 16.7%
Cu
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-2.0949
eV/atom
Corrected total energy
-53.3439
eV
Raw total energy
-53.3439
eV

Electronic Structure

Indirect band gap
1.7126
eV
Direct band gap
1.7466
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.1731
μB

Additional Information

Prototype ID

ABC4_1184_spg141

Decomposition

Cu3Cl4 Cu LaCl3

Computed at

2022-04-18 08:52:21.824409

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: agm003741069).

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 agm003741069
data_agm003741069
_cell_length_a     7.55859
_cell_length_b     7.55859
_cell_length_c     7.55859
_cell_angle_alpha  107.28802
_cell_angle_beta   107.28802
_cell_angle_gamma  113.93183
_cell_volume       330.90705
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.25659 0.94271 0.31388 1.00000
  Cl2 Cl 0.62883 0.94270 0.68612 1.00000
  Cl3 Cl 0.69271 0.87883 0.18612 1.00000
  Cl4 Cl 0.49341 0.30729 0.18612 1.00000
  Cl5 Cl 0.69271 0.50659 0.81388 1.00000
  Cl6 Cl 0.05729 0.37117 0.31388 1.00000
  Cl7 Cl 0.12117 0.30730 0.81388 1.00000
  Cl8 Cl 0.05729 0.74341 0.68612 1.00000
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