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RbI3

Alexandria ALEX

Alex-ID: agm071342817 · Space group: P1 (#1)

Basic Information

Formula
RbI3
Alex-ID
agm071342817
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
904.60
ų
Cell a
6.8020
Å
Cell b
7.2056
Å
Cell c
18.4914
Å
α angle
89.90
°
β angle
93.52
°
γ angle
90.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbI3
Rb
4.00 · 25.0%
I
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-0.7581
eV/atom
Corrected total energy
-34.6007
eV
Raw total energy
-34.6007
eV

Electronic Structure

Indirect band gap
1.6338
eV
Direct band gap
1.6602
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3774_spg62

Decomposition

RbI3

Computed at

2025-03-09 06:25:54

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: agm071342817).

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 agm071342817
data_agm071342817
_cell_length_a     6.80197
_cell_length_b     7.20564
_cell_length_c     18.49140
_cell_angle_alpha  89.90205
_cell_angle_beta   93.51531
_cell_angle_gamma  90.14276
_cell_volume       904.60117
_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 0.01194 0.52047 0.41905 1.00000
  Rb2 Rb 0.96972 0.55539 0.90972 1.00000
  Rb3 Rb 0.48647 0.00953 0.08162 1.00000
  Rb4 Rb 0.52782 0.06731 0.58902 1.00000
  I1 I 0.60830 0.84078 0.77683 1.00000
  I2 I 0.00062 0.02540 0.17075 1.00000
  I3 I 0.89841 0.32901 0.72286 1.00000
  I4 I 0.49796 0.52706 0.32921 1.00000
  I5 I 0.99269 0.06057 0.97179 1.00000
  I6 I 0.49746 0.50595 0.00742 1.00000
  I7 I 0.00115 0.01791 0.49264 1.00000
  I8 I 0.50706 0.57487 0.52841 1.00000
  I9 I 0.30686 0.96217 0.86852 1.00000
  I10 I 0.19500 0.46765 0.63209 1.00000
  I11 I 0.50239 0.51496 0.17403 1.00000
  I12 I 0.99616 0.02095 0.32603 1.00000
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