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Ba(AlCl4)2

Alexandria ALEX

Alex-ID: agm003523979 · Space group: C2/m (#12)

Basic Information

Formula
Ba(AlCl4)2
Alex-ID
agm003523979
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.24
ų
Cell a
7.5349
Å
Cell b
7.6170
Å
Cell c
7.6170
Å
α angle
59.30
°
β angle
75.62
°
γ angle
75.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(AlCl4)2
Ba
1.00 · 9.1%
Al
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-2.2468
eV/atom
Corrected total energy
-44.1595
eV
Raw total energy
-44.1595
eV

Electronic Structure

Indirect band gap
5.0326
eV
Direct band gap
5.0326
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_311_spg12

Decomposition

Ba(AlCl4)2

Computed at

2022-03-13 15:25:25.811643

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: agm003523979).

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 agm003523979
data_agm003523979
_cell_length_a     7.53490
_cell_length_b     7.61696
_cell_length_c     7.61696
_cell_angle_alpha  59.30363
_cell_angle_beta   75.62484
_cell_angle_gamma  75.62484
_cell_volume       360.24118
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.68670 0.79924 0.79924 1.00000
  Al2 Al 0.31330 0.20076 0.20076 1.00000
  Cl1 Cl 0.22779 0.35068 0.89844 1.00000
  Cl2 Cl 0.77221 0.10156 0.64932 1.00000
  Cl3 Cl 0.38805 0.82708 0.82708 1.00000
  Cl4 Cl 0.61195 0.17292 0.17292 1.00000
  Cl5 Cl 0.22779 0.89844 0.35068 1.00000
  Cl6 Cl 0.77221 0.64932 0.10156 1.00000
  Cl7 Cl 0.81080 0.63238 0.63238 1.00000
  Cl8 Cl 0.18920 0.36762 0.36762 1.00000
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