Navigation

HEAS Data Platform · Materials Science Database

Rb4AlCl8

Alexandria ALEX

Alex-ID: agm097902519 · Space group: P1 (#1)

Basic Information

Formula
Rb4AlCl8
Alex-ID
agm097902519
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
544.72
ų
Cell a
5.3202
Å
Cell b
11.2930
Å
Cell c
12.3646
Å
α angle
53.71
°
β angle
93.79
°
γ angle
73.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4AlCl8
Rb
4.00 · 30.8%
Al
1.00 · 7.7%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-2.0095
eV/atom
Corrected total energy
-43.7706
eV
Raw total energy
-43.7706
eV

Electronic Structure

Indirect band gap
0.6581
eV
Direct band gap
0.7136
eV
DOS at Fermi level
-0.2315
Total magnetisation
0.9835
μB

Additional Information

Prototype ID

AB4C8_1623_spg8

Decomposition

RbCl3 RbAlCl4 RbCl

Computed at

2025-06-20 16:25:07

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: agm097902519).

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 agm097902519
data_agm097902519
_cell_length_a     5.32016
_cell_length_b     11.29297
_cell_length_c     12.36456
_cell_angle_alpha  53.70847
_cell_angle_beta   93.79080
_cell_angle_gamma  73.06720
_cell_volume       544.71507
_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 0.29265 0.98917 0.19729 1.00000
  Rb2 Rb 0.23268 0.52277 0.02742 1.00000
  Rb3 Rb 0.91905 0.48506 0.66459 1.00000
  Rb4 Rb 0.89882 0.01545 0.49568 1.00000
  Al1 Al 0.36399 0.99768 0.84416 1.00000
  Cl1 Cl 0.50819 0.12631 0.89259 1.00000
  Cl2 Cl 0.28670 0.81781 0.03114 1.00000
  Cl3 Cl 0.35611 0.60960 0.72585 1.00000
  Cl4 Cl 0.99635 0.17418 0.66285 1.00000
  Cl5 Cl 0.93781 0.80408 0.39049 1.00000
  Cl6 Cl 0.25704 0.19521 0.30538 1.00000
  Cl7 Cl 0.80127 0.38861 0.97153 1.00000
  Cl8 Cl 0.64933 0.87405 0.79103 1.00000
Get direct link