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Al5Cl3

Alexandria ALEX

Alex-ID: agm005491797 · Space group: Cmmm (#65)

Basic Information

Formula
Al5Cl3
Alex-ID
agm005491797
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
161.03
ų
Cell a
5.4928
Å
Cell b
5.4928
Å
Cell c
5.4464
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5Cl3
Al
5.00 · 62.5%
Cl
3.00 · 37.5%

Energy & Stability

Energy above hull
0.6082
eV/atom
Formation energy
-0.3674
eV/atom
Corrected total energy
-25.4284
eV
Raw total energy
-25.4284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1186
eV
DOS at Fermi level
2.6552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_196_spg65

Decomposition

AlCl3 Al

Computed at

2023-03-18 07:55:01.718944

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: agm005491797).

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 agm005491797
data_agm005491797
_cell_length_a     5.49280
_cell_length_b     5.49280
_cell_length_c     5.44636
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.48162
_cell_volume       161.03316
_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 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Al4 Al 0.20167 0.20167 0.50000 1.00000
  Al5 Al 0.79833 0.79833 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.69146 0.30854 0.50000 1.00000
  Cl3 Cl 0.30854 0.69146 0.50000 1.00000
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