Navigation

HEAS Data Platform · Materials Science Database

Rb(AlCl3)2

Alexandria ALEX

Alex-ID: agm097470633 · Space group: P1 (#1)

Basic Information

Formula
Rb(AlCl3)2
Alex-ID
agm097470633
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
358.71
ų
Cell a
6.3220
Å
Cell b
6.5025
Å
Cell c
9.6908
Å
α angle
80.44
°
β angle
77.15
°
γ angle
107.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(AlCl3)2
Rb
1.00 · 11.1%
Al
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1856
eV/atom
Formation energy
-1.8423
eV/atom
Corrected total energy
-32.5627
eV
Raw total energy
-32.5627
eV

Electronic Structure

Indirect band gap
1.1390
eV
Direct band gap
1.3394
eV
DOS at Fermi level
-0.0106
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C6_13_spg12

Decomposition

RbAlCl4 AlCl3 Al

Computed at

2025-04-08 11:55:32

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: agm097470633).

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 agm097470633
data_agm097470633
_cell_length_a     6.32199
_cell_length_b     6.50252
_cell_length_c     9.69081
_cell_angle_alpha  80.43609
_cell_angle_beta   77.14798
_cell_angle_gamma  107.45407
_cell_volume       358.71417
_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
  Rb1 Rb 0.76314 0.54677 0.15862 1.00000
  Al1 Al 0.53342 0.72745 0.79728 1.00000
  Al2 Al 0.32634 0.82125 0.46000 1.00000
  Cl1 Cl 0.29685 0.50290 0.00005 1.00000
  Cl2 Cl 0.43493 0.57491 0.61816 1.00000
  Cl3 Cl 0.10582 0.56327 0.38395 1.00000
  Cl4 Cl 0.87376 0.72717 0.79257 1.00000
  Cl5 Cl 0.65530 0.98765 0.28065 1.00000
  Cl6 Cl 0.51044 0.04863 0.75872 1.00000
Get direct link