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AlH2Cl3

Alexandria ALEX

Alex-ID: agm005666508 · Space group: Cmcm (#63)

Basic Information

Formula
AlH2Cl3
Alex-ID
agm005666508
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
286.68
ų
Cell a
6.7560
Å
Cell b
6.4388
Å
Cell c
6.7560
Å
α angle
90.00
°
β angle
77.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlH2Cl3
Al
2.00 · 16.7%
H
4.00 · 33.3%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-1.3189
eV/atom
Corrected total energy
-43.8005
eV
Raw total energy
-43.8005
eV

Electronic Structure

Indirect band gap
4.5672
eV
Direct band gap
4.5785
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1718_spg63

Decomposition

AlH2Cl3

Computed at

2023-07-09 20:46:14.360169

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: agm005666508).

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 agm005666508
data_agm005666508
_cell_length_a     6.75599
_cell_length_b     6.43879
_cell_length_c     6.75599
_cell_angle_alpha  90.00000
_cell_angle_beta   77.28513
_cell_angle_gamma  90.00000
_cell_volume       286.68145
_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 0.06092 0.25000 0.06092 1.00000
  Al2 Al 0.93908 0.75000 0.93908 1.00000
  H1 H 0.63862 0.25000 0.72756 1.00000
  H2 H 0.36138 0.75000 0.27244 1.00000
  H3 H 0.27244 0.75000 0.36138 1.00000
  H4 H 0.72756 0.25000 0.63862 1.00000
  Cl1 Cl 0.73979 0.75000 0.73979 1.00000
  Cl2 Cl 0.26021 0.25000 0.26021 1.00000
  Cl3 Cl 0.81662 0.50000 0.18338 1.00000
  Cl4 Cl 0.81662 0.00000 0.18338 1.00000
  Cl5 Cl 0.18338 0.50000 0.81662 1.00000
  Cl6 Cl 0.18338 0.00000 0.81662 1.00000
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