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Rb2In(Cl2O)2

Alexandria ALEX

Alex-ID: agm002300611 · Space group: C2/m (#12)

Basic Information

Formula
Rb2In(Cl2O)2
Alex-ID
agm002300611
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.44
ų
Cell a
4.7197
Å
Cell b
7.3228
Å
Cell c
8.4321
Å
α angle
63.39
°
β angle
107.39
°
γ angle
92.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2In(Cl2O)2
Cl
4.00 · 44.4%
O
2.00 · 22.2%
Rb
2.00 · 22.2%
In
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3093
eV/atom
Formation energy
-1.4765
eV/atom
Corrected total energy
-32.9249
eV
Raw total energy
-31.5203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
2.1640
Total magnetisation
0.3666
μB

Additional Information

Prototype ID

AB2C2D4_24_spg12

Decomposition

RbInCl4 Rb3InCl6 RbClO4 In2O3

Computed at

2019-01-06 11:00:16

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: agm002300611).

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 agm002300611
data_agm002300611
_cell_length_a     4.71975
_cell_length_b     7.32281
_cell_length_c     8.43215
_cell_angle_alpha  63.38792
_cell_angle_beta   107.38887
_cell_angle_gamma  92.86304
_cell_volume       247.44234
_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
  Cl1 Cl 0.56742 0.73997 0.00175 1.00000
  Cl2 Cl 0.18330 0.81836 0.36470 1.00000
  Cl3 Cl 0.43258 0.26003 0.99825 1.00000
  Cl4 Cl 0.81670 0.18164 0.63530 1.00000
  O1 O 0.85066 0.26179 0.00012 1.00000
  O2 O 0.14934 0.73821 0.99988 1.00000
  Rb1 Rb 0.84132 0.65838 0.68389 1.00000
  Rb2 Rb 0.15868 0.34162 0.31611 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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