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Al3Cl

Alexandria ALEX

Alex-ID: agm005491898 · Space group: Pmmn (#59)

Basic Information

Formula
Al3Cl
Alex-ID
agm005491898
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
156.54
ų
Cell a
5.2822
Å
Cell b
5.3334
Å
Cell c
5.5564
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Cl
Al
6.00 · 75.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6480
eV/atom
Formation energy
-0.0025
eV/atom
Corrected total energy
-25.0007
eV
Raw total energy
-25.0007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
3.7496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1043_spg59

Decomposition

AlCl3 Al

Computed at

2023-03-18 07:49:17.430219

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: agm005491898).

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 agm005491898
data_agm005491898
_cell_length_a     5.28216
_cell_length_b     5.33341
_cell_length_c     5.55643
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.53524
_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 0.50000 0.25543 0.00000 1.00000
  Al2 Al 0.00000 0.74457 0.50000 1.00000
  Al3 Al 0.00000 0.22160 0.25047 1.00000
  Al4 Al 0.00000 0.22160 0.74953 1.00000
  Al5 Al 0.50000 0.77840 0.75047 1.00000
  Al6 Al 0.50000 0.77840 0.24953 1.00000
  Cl1 Cl 0.00000 0.70978 0.00000 1.00000
  Cl2 Cl 0.50000 0.29022 0.50000 1.00000
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