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RbIO2

Alexandria ALEX

Alex-ID: agm005276140 · Space group: I4_1/a (#88)

Basic Information

Formula
RbIO2
Alex-ID
agm005276140
Elements
3
Sites
16
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
475.27
ų
Cell a
9.5925
Å
Cell b
9.5925
Å
Cell c
9.5925
Å
α angle
132.18
°
β angle
132.18
°
γ angle
69.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbIO2
Rb
4.00 · 25.0%
I
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.5057
eV/atom
Formation energy
-0.8825
eV/atom
Corrected total energy
-63.8566
eV
Raw total energy
-58.2383
eV

Electronic Structure

Indirect band gap
1.5705
eV
Direct band gap
1.8422
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7319_spg88

Decomposition

RbIO3 RbI

Computed at

2023-05-07 09:16:36.250483

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: agm005276140).

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 agm005276140
data_agm005276140
_cell_length_a     9.59255
_cell_length_b     9.59255
_cell_length_c     9.59255
_cell_angle_alpha  132.17872
_cell_angle_beta   132.17872
_cell_angle_gamma  69.94690
_cell_volume       475.27447
_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 0.37500 0.62500 0.25000 1.00000
  Rb2 Rb 0.37500 0.12500 0.75000 1.00000
  Rb3 Rb 0.37500 0.62500 0.75000 1.00000
  Rb4 Rb 0.87500 0.62500 0.25000 1.00000
  I1 I 0.87500 0.12500 0.25000 1.00000
  I2 I 0.87500 0.62500 0.75000 1.00000
  I3 I 0.87500 0.12500 0.75000 1.00000
  I4 I 0.37500 0.12500 0.25000 1.00000
  O1 O 0.03948 0.40908 0.47707 1.00000
  O2 O 0.93201 0.56241 0.52293 1.00000
  O3 O 0.15908 0.18201 0.86961 1.00000
  O4 O 0.71052 0.84092 0.02293 1.00000
  O5 O 0.31241 0.28948 0.13039 1.00000
  O6 O 0.81799 0.68759 0.97707 1.00000
  O7 O 0.59092 0.06799 0.63039 1.00000
  O8 O 0.43759 0.96052 0.36961 1.00000
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