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Al(I3Cl4)2

Alexandria ALEX

Alex-ID: agm072887680 · Space group: P1 (#1)

Basic Information

Formula
Al(I3Cl4)2
Alex-ID
agm072887680
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
903.91
ų
Cell a
6.2063
Å
Cell b
13.9668
Å
Cell c
11.8900
Å
α angle
63.72
°
β angle
78.36
°
γ angle
87.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(I3Cl4)2
Al
1.00 · 6.7%
I
6.00 · 40.0%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
-0.7475
eV/atom
Corrected total energy
-34.2889
eV
Raw total energy
-34.2889
eV

Electronic Structure

Indirect band gap
0.3312
eV
Direct band gap
0.4905
eV
DOS at Fermi level
0.8232
Total magnetisation
1.0466
μB

Additional Information

Prototype ID

AB6C8_799_spg1

Decomposition

ICl Al(ICl2)3 I

Computed at

2024-10-11 10:57:18.082496

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: agm072887680).

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 agm072887680
data_agm072887680
_cell_length_a     6.20634
_cell_length_b     13.96682
_cell_length_c     11.88997
_cell_angle_alpha  63.72208
_cell_angle_beta   78.35712
_cell_angle_gamma  87.49412
_cell_volume       903.90852
_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 0.26426 0.02036 0.02834 1.00000
  I1 I 0.84878 0.79989 0.57692 1.00000
  I2 I 0.52250 0.29535 0.40213 1.00000
  I3 I 0.53039 0.79367 0.38131 1.00000
  I4 I 0.96701 0.21835 0.33855 1.00000
  I5 I 0.15566 0.64117 0.51305 1.00000
  I6 I 0.27877 0.14708 0.65961 1.00000
  Cl1 Cl 0.44881 0.16739 0.94749 1.00000
  Cl2 Cl 0.45388 0.88450 0.05040 1.00000
  Cl3 Cl 0.35580 0.17282 0.29186 1.00000
  Cl4 Cl 0.82806 0.50657 0.61881 1.00000
  Cl5 Cl 0.05132 0.03390 0.88200 1.00000
  Cl6 Cl 0.61699 0.92045 0.63649 1.00000
  Cl7 Cl 0.66772 0.40504 0.48227 1.00000
  Cl8 Cl 0.01006 0.99347 0.19077 1.00000
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