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Rb5InCl6

Alexandria ALEX

Alex-ID: agm034701804 · Space group: C2/m (#12)

Basic Information

Formula
Rb5InCl6
Alex-ID
agm034701804
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
442.90
ų
Cell a
10.5260
Å
Cell b
10.5260
Å
Cell c
9.4095
Å
α angle
77.08
°
β angle
77.08
°
γ angle
25.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5InCl6
Rb
5.00 · 41.7%
In
1.00 · 8.3%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-2.0466
eV/atom
Corrected total energy
-39.6895
eV
Raw total energy
-39.6895
eV

Electronic Structure

Indirect band gap
3.6380
eV
Direct band gap
3.7707
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Rb3InCl6 In RbCl

Computed at

2024-11-07 04:07:59.156527

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: agm034701804).

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 agm034701804
data_agm034701804
_cell_length_a     10.52601
_cell_length_b     10.52601
_cell_length_c     9.40949
_cell_angle_alpha  77.07934
_cell_angle_beta   77.07934
_cell_angle_gamma  25.87875
_cell_volume       442.89841
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.16613 0.16613 0.16603 1.00000
  Rb3 Rb 0.83387 0.83387 0.83397 1.00000
  Rb4 Rb 0.16574 0.16574 0.66890 1.00000
  Rb5 Rb 0.83426 0.83426 0.33110 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.66440 0.66440 0.91857 1.00000
  Cl2 Cl 0.33341 0.33341 0.58324 1.00000
  Cl3 Cl 0.33560 0.33560 0.08143 1.00000
  Cl4 Cl 0.00029 0.00029 0.24430 1.00000
  Cl5 Cl 0.99971 0.99971 0.75570 1.00000
  Cl6 Cl 0.66659 0.66659 0.41676 1.00000
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