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La3CuCl2

Alexandria ALEX

Alex-ID: agm005690793 · Space group: Immm (#71)

Basic Information

Formula
La3CuCl2
Alex-ID
agm005690793
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
316.25
ų
Cell a
4.2768
Å
Cell b
5.9305
Å
Cell c
12.4684
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3CuCl2
La
6.00 · 50.0%
Cu
2.00 · 16.7%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-1.3225
eV/atom
Corrected total energy
-58.7699
eV
Raw total energy
-58.7699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0735
eV
DOS at Fermi level
6.3375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

La3CuCl2

Computed at

2023-08-17 06:12:53.910295

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: agm005690793).

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 agm005690793
data_agm005690793
_cell_length_a     4.27682
_cell_length_b     5.93055
_cell_length_c     12.46844
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.24815
_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 0.50000 0.24876 0.50000 1.00000
  La2 La 0.00000 0.75124 0.00000 1.00000
  La3 La 0.00000 0.74854 0.33278 1.00000
  La4 La 0.50000 0.25146 0.16722 1.00000
  La5 La 0.00000 0.74854 0.66722 1.00000
  La6 La 0.50000 0.25146 0.83278 1.00000
  Cu1 Cu 0.50000 0.74878 0.50000 1.00000
  Cu2 Cu 0.00000 0.25122 0.00000 1.00000
  Cl1 Cl 0.50000 0.75159 0.83647 1.00000
  Cl2 Cl 0.00000 0.24841 0.66353 1.00000
  Cl3 Cl 0.50000 0.75159 0.16353 1.00000
  Cl4 Cl 0.00000 0.24841 0.33647 1.00000
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