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La5Cl

Alexandria ALEX

Alex-ID: agm005443124 · Space group: F-43m (#216)

Basic Information

Formula
La5Cl
Alex-ID
agm005443124
Elements
2
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
215.92
ų
Cell a
6.7339
Å
Cell b
6.7339
Å
Cell c
6.7339
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Cl
La
5.00 · 83.3%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.6784
eV/atom
Formation energy
0.0434
eV/atom
Corrected total energy
-25.6308
eV
Raw total energy
-25.6308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
10.0919
Total magnetisation
-0.0260
μB

Additional Information

Prototype ID

AB5_3_spg216

Decomposition

La2Cl5 La

Computed at

2023-03-20 13:38:24.042818

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: agm005443124).

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 agm005443124
data_agm005443124
_cell_length_a     6.73391
_cell_length_b     6.73391
_cell_length_c     6.73391
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       215.91724
_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 0.25000 0.25000 0.25000 1.00000
  La2 La 0.61860 0.61860 0.61860 1.00000
  La3 La 0.61860 0.61860 0.14421 1.00000
  La4 La 0.14421 0.61860 0.61860 1.00000
  La5 La 0.61860 0.14421 0.61860 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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