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Rb6ClO2

Alexandria ALEX

Alex-ID: agm005662397 · Space group: C2/m (#12)

Basic Information

Formula
Rb6ClO2
Alex-ID
agm005662397
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.46
ų
Cell a
5.6344
Å
Cell b
7.8456
Å
Cell c
9.4040
Å
α angle
73.96
°
β angle
72.57
°
γ angle
68.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6ClO2
Rb
6.00 · 66.7%
Cl
1.00 · 11.1%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-1.2511
eV/atom
Corrected total energy
-28.2352
eV
Raw total energy
-26.8306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9580
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_863_spg12

Decomposition

Rb8Cl2O3 Rb4Cl2O Rb3O

Computed at

2023-07-09 00:27:46.993463

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: agm005662397).

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 agm005662397
data_agm005662397
_cell_length_a     5.63442
_cell_length_b     7.84560
_cell_length_c     9.40399
_cell_angle_alpha  73.96119
_cell_angle_beta   72.56789
_cell_angle_gamma  68.95623
_cell_volume       363.45768
_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 0.28784 0.85484 0.56947 1.00000
  Rb2 Rb 0.71216 0.14516 0.43053 1.00000
  Rb3 Rb 0.66371 0.80096 0.87162 1.00000
  Rb4 Rb 0.97262 0.37141 0.68336 1.00000
  Rb5 Rb 0.33629 0.19904 0.12838 1.00000
  Rb6 Rb 0.02738 0.62859 0.31664 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  O1 O 0.82661 0.76134 0.58544 1.00000
  O2 O 0.17339 0.23866 0.41456 1.00000
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