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La(AlCl4)2

Alexandria ALEX

Alex-ID: agm003523980 · Space group: C2/m (#12)

Basic Information

Formula
La(AlCl4)2
Alex-ID
agm003523980
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.05
ų
Cell a
6.6995
Å
Cell b
8.1177
Å
Cell c
8.1177
Å
α angle
64.53
°
β angle
81.24
°
γ angle
81.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(AlCl4)2
La
1.00 · 9.1%
Al
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1721
eV/atom
Formation energy
-2.0625
eV/atom
Corrected total energy
-45.1365
eV
Raw total energy
-45.1365
eV

Electronic Structure

Indirect band gap
0.0623
eV
Direct band gap
0.0729
eV
DOS at Fermi level
5.1436
Total magnetisation
1.0960
μB

Additional Information

Prototype ID

AB2C8_258_spg12

Decomposition

La(AlCl4)3 Al LaCl3

Computed at

2022-03-13 16:38:42.302157

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: agm003523980).

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 agm003523980
data_agm003523980
_cell_length_a     6.69950
_cell_length_b     8.11775
_cell_length_c     8.11775
_cell_angle_alpha  64.52952
_cell_angle_beta   81.23815
_cell_angle_gamma  81.23815
_cell_volume       392.05274
_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
  Al1 Al 0.66013 0.80693 0.80693 1.00000
  Al2 Al 0.33987 0.19307 0.19307 1.00000
  Cl1 Cl 0.23928 0.30547 0.91728 1.00000
  Cl2 Cl 0.76072 0.08272 0.69453 1.00000
  Cl3 Cl 0.32482 0.82663 0.82663 1.00000
  Cl4 Cl 0.67518 0.17337 0.17337 1.00000
  Cl5 Cl 0.23928 0.91728 0.30547 1.00000
  Cl6 Cl 0.76072 0.69453 0.08272 1.00000
  Cl7 Cl 0.78003 0.65386 0.65386 1.00000
  Cl8 Cl 0.21997 0.34614 0.34614 1.00000
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