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AlIn2Cl5

Alexandria ALEX

Alex-ID: agm003472087 · Space group: I4mm (#107)

Basic Information

Formula
AlIn2Cl5
Alex-ID
agm003472087
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
263.52
ų
Cell a
7.2378
Å
Cell b
7.2378
Å
Cell c
7.1768
Å
α angle
120.29
°
β angle
120.29
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlIn2Cl5
Al
1.00 · 12.5%
In
2.00 · 25.0%
Cl
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-1.5355
eV/atom
Corrected total energy
-27.8385
eV
Raw total energy
-27.8385
eV

Electronic Structure

Indirect band gap
3.3435
eV
Direct band gap
3.5900
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_25_spg107

Decomposition

AlIn2Cl5

Computed at

2022-03-23 12:28:02.579514

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: agm003472087).

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 agm003472087
data_agm003472087
_cell_length_a     7.23782
_cell_length_b     7.23777
_cell_length_c     7.17685
_cell_angle_alpha  120.29071
_cell_angle_beta   120.29115
_cell_angle_gamma  89.98873
_cell_volume       263.51840
_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 0.97941 0.97941 0.95883 1.00000
  In1 In 0.20600 0.70598 0.41195 1.00000
  In2 In 0.70598 0.20599 0.41195 1.00000
  Cl1 Cl 0.81154 0.24990 0.06144 1.00000
  Cl2 Cl 0.24982 0.24982 0.06130 1.00000
  Cl3 Cl 0.81146 0.81146 0.06128 1.00000
  Cl4 Cl 0.24990 0.81154 0.06144 1.00000
  Cl5 Cl 0.76289 0.76290 0.52583 1.00000
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