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Al(HCl2)2

Alexandria ALEX

Alex-ID: agm005996324 · Space group: P-1 (#2)

Basic Information

Formula
Al(HCl2)2
Alex-ID
agm005996324
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
152.10
ų
Cell a
3.4143
Å
Cell b
7.2016
Å
Cell c
6.9721
Å
α angle
65.32
°
β angle
96.66
°
γ angle
83.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(HCl2)2
Al
1.00 · 14.3%
H
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3899
eV/atom
Formation energy
-0.9934
eV/atom
Corrected total energy
-22.1945
eV
Raw total energy
-22.1945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
0.3901
Total magnetisation
0.5180
μB

Additional Information

Prototype ID

AB2C4_1838_spg2

Decomposition

H3Cl HCl AlCl3

Computed at

2023-07-10 05:41:53.230472

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: agm005996324).

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 agm005996324
data_agm005996324
_cell_length_a     3.41425
_cell_length_b     7.20157
_cell_length_c     6.97215
_cell_angle_alpha  65.32306
_cell_angle_beta   96.65880
_cell_angle_gamma  83.27406
_cell_volume       152.10000
_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
  H1 H 0.35970 0.20992 0.62582 1.00000
  H2 H 0.64030 0.79008 0.37418 1.00000
  Cl1 Cl 0.14098 0.78976 0.37472 1.00000
  Cl2 Cl 0.85902 0.21024 0.62528 1.00000
  Cl3 Cl 0.54156 0.79448 0.95968 1.00000
  Cl4 Cl 0.45844 0.20552 0.04032 1.00000
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