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Rb2LiCdCl5

Alexandria ALEX

Alex-ID: agm005154848 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Rb2LiCdCl5
Alex-ID
agm005154848
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
532.95
ų
Cell a
4.1764
Å
Cell b
9.7294
Å
Cell c
13.4287
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2LiCdCl5
Rb
4.00 · 22.2%
Li
2.00 · 11.1%
Cd
2.00 · 11.1%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-1.9752
eV/atom
Corrected total energy
-57.6371
eV
Raw total energy
-57.6371
eV

Electronic Structure

Indirect band gap
3.6945
eV
Direct band gap
3.6959
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2544
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Rb4CdCl6 RbCdCl3 LiCl

Computed at

2023-01-08 09:42:56.192361

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: agm005154848).

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 agm005154848
data_agm005154848
_cell_length_a     4.17642
_cell_length_b     9.72941
_cell_length_c     13.42867
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.39375
_cell_volume       532.94652
_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 0.87188 0.74377 0.81047 1.00000
  Rb2 Rb 0.11281 0.22561 0.68608 1.00000
  Rb3 Rb 0.12812 0.25623 0.31047 1.00000
  Rb4 Rb 0.88719 0.77439 0.18608 1.00000
  Li1 Li 0.57050 0.14100 0.94185 1.00000
  Li2 Li 0.42950 0.85900 0.44185 1.00000
  Cd1 Cd 0.78991 0.57983 0.52020 1.00000
  Cd2 Cd 0.21009 0.42017 0.02020 1.00000
  Cl1 Cl 0.34368 0.68737 0.00223 1.00000
  Cl2 Cl 0.69306 0.38612 0.88374 1.00000
  Cl3 Cl 0.50455 0.00910 0.79620 1.00000
  Cl4 Cl 0.28691 0.57382 0.65183 1.00000
  Cl5 Cl 0.92845 0.85690 0.53138 1.00000
  Cl6 Cl 0.65632 0.31263 0.50223 1.00000
  Cl7 Cl 0.30694 0.61388 0.38374 1.00000
  Cl8 Cl 0.49545 0.99090 0.29620 1.00000
  Cl9 Cl 0.71309 0.42618 0.15183 1.00000
  Cl10 Cl 0.07155 0.14310 0.03138 1.00000
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