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RbLi4Cl8

Alexandria ALEX

Alex-ID: agm097793166 · Space group: P1 (#1)

Basic Information

Formula
RbLi4Cl8
Alex-ID
agm097793166
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
335.90
ų
Cell a
4.1987
Å
Cell b
8.9408
Å
Cell c
10.0772
Å
α angle
114.89
°
β angle
94.43
°
γ angle
98.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLi4Cl8
Rb
1.00 · 7.7%
Li
4.00 · 30.8%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
-1.7000
eV/atom
Corrected total energy
-40.7534
eV
Raw total energy
-40.7534
eV

Electronic Structure

Indirect band gap
0.6047
eV
Direct band gap
0.7080
eV
DOS at Fermi level
-0.2805
Total magnetisation
0.9839
μB

Additional Information

Prototype ID

AB4C8_640_spg1

Decomposition

RbCl3 RbCl5 LiCl

Computed at

2025-06-16 10:03:54

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: agm097793166).

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 agm097793166
data_agm097793166
_cell_length_a     4.19870
_cell_length_b     8.94080
_cell_length_c     10.07722
_cell_angle_alpha  114.88802
_cell_angle_beta   94.42989
_cell_angle_gamma  98.01340
_cell_volume       335.90204
_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 0.57434 0.95930 0.88353 1.00000
  Li1 Li 0.26548 0.34833 0.33483 1.00000
  Li2 Li 0.63367 0.08291 0.53026 1.00000
  Li3 Li 0.13501 0.43462 0.92726 1.00000
  Li4 Li 0.87314 0.53220 0.60732 1.00000
  Cl1 Cl 0.74504 0.24333 0.39115 1.00000
  Cl2 Cl 0.12897 0.02301 0.62405 1.00000
  Cl3 Cl 0.44138 0.61595 0.18376 1.00000
  Cl4 Cl 0.98613 0.66063 0.87661 1.00000
  Cl5 Cl 0.18685 0.27540 0.07433 1.00000
  Cl6 Cl 0.55978 0.33869 0.77063 1.00000
  Cl7 Cl 0.58204 0.87261 0.24989 1.00000
  Cl8 Cl 0.38819 0.61301 0.54639 1.00000
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