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Rb9IO3

Alexandria ALEX

Alex-ID: agm006023391 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Rb9IO3
Alex-ID
agm006023391
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
567.60
ų
Cell a
5.7648
Å
Cell b
10.6626
Å
Cell c
10.6626
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb9IO3
Rb
9.00 · 69.2%
I
1.00 · 7.7%
O
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
-0.9691
eV/atom
Corrected total energy
-37.7316
eV
Raw total energy
-35.6247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1460
eV
DOS at Fermi level
3.2735
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C9_51_spg191

Decomposition

Rb3O Rb3IO

Computed at

2023-08-10 05:09:20.495348

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: agm006023391).

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 agm006023391
data_agm006023391
_cell_length_a     5.76483
_cell_length_b     10.66259
_cell_length_c     10.66259
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       567.59978
_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 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.50000 0.20332 0.40665 1.00000
  Rb3 Rb 0.50000 0.20332 0.79668 1.00000
  Rb4 Rb 0.50000 0.59335 0.79668 1.00000
  Rb5 Rb 0.00000 0.50000 0.00000 1.00000
  Rb6 Rb 0.50000 0.40665 0.20332 1.00000
  Rb7 Rb 0.00000 0.50000 0.50000 1.00000
  Rb8 Rb 0.50000 0.79668 0.20332 1.00000
  Rb9 Rb 0.50000 0.79668 0.59335 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.00000 0.50000 1.00000
  O2 O 0.50000 0.50000 0.00000 1.00000
  O3 O 0.50000 0.50000 0.50000 1.00000
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