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RbI3

Alexandria ALEX

Alex-ID: agm077985455 · Space group: C2 (#5)

Basic Information

Formula
RbI3
Alex-ID
agm077985455
Elements
2
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
698.90
ų
Cell a
6.7951
Å
Cell b
5.9103
Å
Cell c
21.2823
Å
α angle
89.28
°
β angle
90.11
°
γ angle
54.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbI3
Rb
3.00 · 25.0%
I
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7709
eV/atom
Corrected total energy
-26.1044
eV
Raw total energy
-26.1044
eV

Electronic Structure

Indirect band gap
1.0647
eV
Direct band gap
1.1723
eV
DOS at Fermi level
-0.0246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5552_spg5

Decomposition

RbI3

Computed at

2025-01-10 03:28:50

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: agm077985455).

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 agm077985455
data_agm077985455
_cell_length_a     6.79507
_cell_length_b     5.91032
_cell_length_c     21.28233
_cell_angle_alpha  89.27927
_cell_angle_beta   90.10790
_cell_angle_gamma  54.86636
_cell_volume       698.90103
_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 0.94292 0.00252 0.00012 1.00000
  Rb2 Rb 0.29618 0.33813 0.66696 1.00000
  Rb3 Rb 0.63599 0.65926 0.33292 1.00000
  I1 I 0.92502 0.07819 0.72797 1.00000
  I2 I 0.00404 0.91944 0.27157 1.00000
  I3 I 0.26644 0.39978 0.39239 1.00000
  I4 I 0.31334 0.26298 0.94004 1.00000
  I5 I 0.57470 0.74200 0.06087 1.00000
  I6 I 0.66639 0.59777 0.60718 1.00000
  I7 I 0.46733 0.99866 0.49981 1.00000
  I8 I 0.78900 0.33065 0.16624 1.00000
  I9 I 0.11864 0.67062 0.83393 1.00000
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