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La6CuCl5

Alexandria ALEX

Alex-ID: agm006123798 · Space group: C2/m (#12)

Basic Information

Formula
La6CuCl5
Alex-ID
agm006123798
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.60
ų
Cell a
8.0000
Å
Cell b
6.8629
Å
Cell c
6.8939
Å
α angle
60.15
°
β angle
81.82
°
γ angle
73.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6CuCl5
Cl
5.00 · 41.7%
Cu
1.00 · 8.3%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-1.5697
eV/atom
Corrected total energy
-58.8298
eV
Raw total energy
-58.8298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
6.0631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_54_spg12

Decomposition

La2Cl5 La4CuCl3 La

Computed at

2023-08-24 18:49:01.069533

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: agm006123798).

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 agm006123798
data_agm006123798
_cell_length_a     7.99996
_cell_length_b     6.86292
_cell_length_c     6.89394
_cell_angle_alpha  60.14874
_cell_angle_beta   81.82487
_cell_angle_gamma  73.40023
_cell_volume       314.59779
_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
  Cl1 Cl 0.50000 0.15653 0.68694 1.00000
  Cl2 Cl 0.00000 0.33166 0.33668 1.00000
  Cl3 Cl 0.50000 0.50000 0.00000 1.00000
  Cl4 Cl 1.00000 0.66834 0.66332 1.00000
  Cl5 Cl 0.50000 0.84347 0.31306 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  La1 La 0.76724 0.07754 0.33734 1.00000
  La2 La 0.23276 0.58512 0.33734 1.00000
  La3 La 0.22782 0.26268 0.00000 1.00000
  La4 La 0.77218 0.73732 1.00000 1.00000
  La5 La 0.76724 0.41488 0.66266 1.00000
  La6 La 0.23276 0.92246 0.66266 1.00000
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