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Al4Cl5

Alexandria ALEX

Alex-ID: agm005504226 · Space group: I4/mmm (#139)

Basic Information

Formula
Al4Cl5
Alex-ID
agm005504226
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
327.27
ų
Cell a
9.6327
Å
Cell b
9.6327
Å
Cell c
9.6327
Å
α angle
92.07
°
β angle
92.07
°
γ angle
158.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Cl5
Al
4.00 · 44.4%
Cl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.7079
eV/atom
Formation energy
-0.7374
eV/atom
Corrected total energy
-27.8883
eV
Raw total energy
-27.8883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_68_spg139

Decomposition

AlCl3 Al

Computed at

2023-03-19 11:45:23.539269

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: agm005504226).

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 agm005504226
data_agm005504226
_cell_length_a     9.63274
_cell_length_b     9.63274
_cell_length_c     9.63274
_cell_angle_alpha  92.06722
_cell_angle_beta   92.06722
_cell_angle_gamma  158.10306
_cell_volume       327.27142
_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 0.80217 0.00000 0.80217 1.00000
  Al2 Al 0.19783 0.00000 0.19783 1.00000
  Al3 Al 0.00000 0.80217 0.80217 1.00000
  Al4 Al 0.00000 0.19783 0.19783 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.64681 0.64681 0.29362 1.00000
  Cl3 Cl 0.35319 0.35319 0.70638 1.00000
  Cl4 Cl 0.35319 0.64681 0.00000 1.00000
  Cl5 Cl 0.64681 0.35319 0.00000 1.00000
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