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RbICl6

Alexandria ALEX

Alex-ID: agm015437548 · Space group: C2/c (#15)

Basic Information

Formula
RbICl6
Alex-ID
agm015437548
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
590.16
ų
Cell a
7.1790
Å
Cell b
7.1790
Å
Cell c
11.4901
Å
α angle
88.73
°
β angle
91.27
°
γ angle
94.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbICl6
Rb
2.00 · 12.5%
I
2.00 · 12.5%
Cl
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0699
eV/atom
Corrected total energy
-37.1997
eV
Raw total energy
-37.1997
eV

Electronic Structure

Indirect band gap
2.3973
eV
Direct band gap
2.4689
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_561_spg15

Decomposition

RbICl6

Computed at

2024-12-17 03:12:50

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: agm015437548).

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 agm015437548
data_agm015437548
_cell_length_a     7.17900
_cell_length_b     7.17900
_cell_length_c     11.49012
_cell_angle_alpha  88.72769
_cell_angle_beta   91.27231
_cell_angle_gamma  94.40039
_cell_volume       590.16217
_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 0.98235 0.98235 0.25000 1.00000
  Rb2 Rb 0.01765 0.01765 0.75000 1.00000
  I1 I 0.00000 0.50000 0.50000 1.00000
  I2 I 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.72666 0.68033 0.44540 1.00000
  Cl2 Cl 0.27334 0.31967 0.55460 1.00000
  Cl3 Cl 0.68033 0.72666 0.05460 1.00000
  Cl4 Cl 0.31967 0.27334 0.94540 1.00000
  Cl5 Cl 0.07163 0.47602 0.28821 1.00000
  Cl6 Cl 0.92837 0.52398 0.71179 1.00000
  Cl7 Cl 0.47602 0.07163 0.21179 1.00000
  Cl8 Cl 0.52398 0.92837 0.78821 1.00000
  Cl9 Cl 0.80298 0.20091 0.99311 1.00000
  Cl10 Cl 0.19702 0.79909 0.00689 1.00000
  Cl11 Cl 0.20091 0.80298 0.50689 1.00000
  Cl12 Cl 0.79909 0.19702 0.49311 1.00000
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