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AlCl5

Alexandria ALEX

Alex-ID: agm003202056 · Space group: Cm (#8)

Basic Information

Formula
AlCl5
Alex-ID
agm003202056
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
197.93
ų
Cell a
7.6292
Å
Cell b
7.6292
Å
Cell c
8.4880
Å
α angle
111.37
°
β angle
111.37
°
γ angle
25.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCl5
Al
1.00 · 16.7%
Cl
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.4166
eV/atom
Corrected total energy
-18.5146
eV
Raw total energy
-18.5146
eV

Electronic Structure

Indirect band gap
1.9639
eV
Direct band gap
1.9641
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_205_spg8

Decomposition

AlCl5

Computed at

2021-12-02 22:50:47.123820

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: agm003202056).

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 agm003202056
data_agm003202056
_cell_length_a     7.62917
_cell_length_b     7.62917
_cell_length_c     8.48797
_cell_angle_alpha  111.36983
_cell_angle_beta   111.36983
_cell_angle_gamma  25.59041
_cell_volume       197.93406
_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
  Al1 Al 0.94320 0.94320 0.13387 1.00000
  Cl1 Cl 0.65328 0.65328 0.66431 1.00000
  Cl2 Cl 0.39019 0.39019 0.27277 1.00000
  Cl3 Cl 0.41183 0.41183 0.92734 1.00000
  Cl4 Cl 0.09559 0.09559 0.25817 1.00000
  Cl5 Cl 0.67257 0.67257 0.91020 1.00000
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