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AlCl7

Alexandria ALEX

Alex-ID: agm005491790 · Space group: Fm-3m (#225)

Basic Information

Formula
AlCl7
Alex-ID
agm005491790
Elements
2
Sites
8
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
166.22
ų
Cell a
6.1716
Å
Cell b
6.1716
Å
Cell c
6.1716
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCl7
Al
1.00 · 12.5%
Cl
7.00 · 87.5%

Energy & Stability

Energy above hull
1.0458
eV/atom
Formation energy
-0.0174
eV/atom
Corrected total energy
-12.6618
eV
Raw total energy
-12.6618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
11.0808
Total magnetisation
1.8373
μB

Additional Information

Prototype ID

AB7_0_spg225

Decomposition

AlCl5 Cl2

Computed at

2023-03-18 07:59:07.891955

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: agm005491790).

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 agm005491790
data_agm005491790
_cell_length_a     6.17164
_cell_length_b     6.17164
_cell_length_c     6.17164
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       166.22156
_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
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.50000 0.00000 0.00000 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
  Cl5 Cl 0.00000 0.50000 0.00000 1.00000
  Cl6 Cl 0.00000 0.50000 0.50000 1.00000
  Cl7 Cl 0.50000 0.50000 0.50000 1.00000
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