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RbIn3Cl8

Alexandria ALEX

Alex-ID: agm059083264 · Space group: I-4m2 (#119)

Basic Information

Formula
RbIn3Cl8
Alex-ID
agm059083264
Elements
3
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
465.94
ų
Cell a
8.5162
Å
Cell b
8.5162
Å
Cell c
8.5162
Å
α angle
105.03
°
β angle
105.03
°
γ angle
118.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbIn3Cl8
Rb
1.00 · 8.3%
In
3.00 · 25.0%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-1.6014
eV/atom
Corrected total energy
-38.5236
eV
Raw total energy
-38.5236
eV

Electronic Structure

Indirect band gap
3.0047
eV
Direct band gap
3.0047
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_185_spg121

Decomposition

InCl2 RbInCl4

Computed at

2025-01-20 15:26:19

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: agm059083264).

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 agm059083264
data_agm059083264
_cell_length_a     8.51622
_cell_length_b     8.51622
_cell_length_c     8.51622
_cell_angle_alpha  105.03128
_cell_angle_beta   105.03128
_cell_angle_gamma  118.77082
_cell_volume       465.93596
_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 0.75000 0.25000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.25000 0.75000 0.50000 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.41928 0.73604 0.31676 1.00000
  Cl2 Cl 0.99559 0.17455 0.82103 1.00000
  Cl3 Cl 0.35352 0.17455 0.17897 1.00000
  Cl4 Cl 0.41928 0.10252 0.68324 1.00000
  Cl5 Cl 0.82545 0.00441 0.17897 1.00000
  Cl6 Cl 0.26396 0.58072 0.68324 1.00000
  Cl7 Cl 0.89748 0.58072 0.31676 1.00000
  Cl8 Cl 0.82545 0.64648 0.82103 1.00000
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