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Rb6I

Alexandria ALEX

Alex-ID: agm005405403 · Space group: Im-3m (#229)

Basic Information

Formula
Rb6I
Alex-ID
agm005405403
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
931.86
ų
Cell a
10.6575
Å
Cell b
10.6575
Å
Cell c
10.6575
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6I
Rb
6.00 · 85.7%
I
1.00 · 14.3%

Energy & Stability

Energy above hull
0.5324
eV/atom
Formation energy
0.1041
eV/atom
Corrected total energy
-6.6269
eV
Raw total energy
-6.6269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

RbI Rb

Computed at

2022-12-15 19:51:31.168239

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: agm005405403).

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 agm005405403
data_agm005405403
_cell_length_a     10.65754
_cell_length_b     10.65754
_cell_length_c     10.65754
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       931.85700
_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 0.25000 0.75000 0.50000 1.00000
  Rb2 Rb 0.50000 0.75000 0.25000 1.00000
  Rb3 Rb 0.25000 0.50000 0.75000 1.00000
  Rb4 Rb 0.75000 0.25000 0.50000 1.00000
  Rb5 Rb 0.50000 0.25000 0.75000 1.00000
  Rb6 Rb 0.75000 0.50000 0.25000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
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