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Rb(InCl3)2

Alexandria ALEX

Alex-ID: agm003500544 · Space group: C2/c (#15)

Basic Information

Formula
Rb(InCl3)2
Alex-ID
agm003500544
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
766.93
ų
Cell a
8.3379
Å
Cell b
10.0926
Å
Cell c
10.0926
Å
α angle
78.57
°
β angle
72.48
°
γ angle
72.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(InCl3)2
Rb
2.00 · 11.1%
In
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1172
eV/atom
Formation energy
-1.5656
eV/atom
Corrected total energy
-56.2399
eV
Raw total energy
-56.2399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_794_spg15

Decomposition

InCl2 RbInCl4

Computed at

2022-02-24 02:48:10.814245

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: agm003500544).

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 agm003500544
data_agm003500544
_cell_length_a     8.33794
_cell_length_b     10.09258
_cell_length_c     10.09258
_cell_angle_alpha  78.57404
_cell_angle_beta   72.48047
_cell_angle_gamma  72.48047
_cell_volume       766.92684
_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 0.25000 0.12727 0.87273 1.00000
  Rb2 Rb 0.75000 0.87273 0.12727 1.00000
  In1 In 0.30917 0.62408 0.81223 1.00000
  In2 In 0.19083 0.18777 0.37592 1.00000
  In3 In 0.69083 0.37592 0.18777 1.00000
  In4 In 0.80917 0.81223 0.62408 1.00000
  Cl1 Cl 0.59729 0.66246 0.64971 1.00000
  Cl2 Cl 0.90271 0.35029 0.33754 1.00000
  Cl3 Cl 0.40271 0.33754 0.35029 1.00000
  Cl4 Cl 0.09729 0.64971 0.66246 1.00000
  Cl5 Cl 0.83531 0.95342 0.39753 1.00000
  Cl6 Cl 0.66469 0.60247 0.04658 1.00000
  Cl7 Cl 0.16469 0.04658 0.60247 1.00000
  Cl8 Cl 0.33531 0.39753 0.95342 1.00000
  Cl9 Cl 0.17721 0.80424 0.96969 1.00000
  Cl10 Cl 0.32279 0.03031 0.19576 1.00000
  Cl11 Cl 0.82279 0.19576 0.03031 1.00000
  Cl12 Cl 0.67721 0.96969 0.80424 1.00000
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