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Rb2I4O11

Alexandria ALEX

Alex-ID: agm011783369 · Space group: P6_3 (#173)

Alexandria Database API

Basic Information

Formula
Rb2I4O11
Alex-ID
agm011783369
Elements
3
Sites
34
Space group
P6_3 (#173)
Crystal system
hexagonal
Volume
641.26
ų
Cell a
7.3484
Å
Cell b
7.3484
Å
Cell c
13.7126
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2I4O11
Rb
4.00 · 11.8%
I
8.00 · 23.5%
O
22.00 · 64.7%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-1.1282
eV/atom
Corrected total energy
-163.7119
eV
Raw total energy
-148.2616
eV

Electronic Structure

Indirect band gap
2.8891
eV
Direct band gap
2.8999
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C11_12_spg173

Decomposition

Rb2I4O11

Computed at

2025-01-26 18:41:52

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: agm011783369).

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 agm011783369
data_agm011783369
_cell_length_a     7.34838
_cell_length_b     7.34838
_cell_length_c     13.71258
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       641.25810
_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 0.66667 0.33333 0.43104 1.00000
  Rb2 Rb 0.33333 0.66667 0.93104 1.00000
  Rb3 Rb 0.33333 0.66667 0.55611 1.00000
  Rb4 Rb 0.66667 0.33333 0.05611 1.00000
  I1 I 0.13959 0.80568 0.22718 1.00000
  I2 I 0.19432 0.33391 0.22718 1.00000
  I3 I 0.66609 0.86041 0.22718 1.00000
  I4 I 0.86041 0.19432 0.72718 1.00000
  I5 I 0.80568 0.66609 0.72718 1.00000
  I6 I 0.33391 0.13959 0.72718 1.00000
  I7 I 0.00000 0.00000 0.47780 1.00000
  I8 I 0.00000 0.00000 0.97780 1.00000
  O1 O 0.38767 0.05441 0.23333 1.00000
  O2 O 0.94559 0.33325 0.23333 1.00000
  O3 O 0.66675 0.61233 0.23333 1.00000
  O4 O 0.61233 0.94559 0.73333 1.00000
  O5 O 0.05441 0.66675 0.73333 1.00000
  O6 O 0.33325 0.38767 0.73333 1.00000
  O7 O 0.33333 0.66667 0.25041 1.00000
  O8 O 0.66667 0.33333 0.75041 1.00000
  O9 O 0.00000 0.00000 0.21754 1.00000
  O10 O 0.00000 0.00000 0.71754 1.00000
  O11 O 0.08091 0.82753 0.41694 1.00000
  O12 O 0.17247 0.25338 0.41694 1.00000
  O13 O 0.74662 0.91909 0.41694 1.00000
  O14 O 0.91909 0.17247 0.91694 1.00000
  O15 O 0.82753 0.74662 0.91694 1.00000
  O16 O 0.25338 0.08091 0.91694 1.00000
  O17 O 0.10944 0.75496 0.09670 1.00000
  O18 O 0.24504 0.35447 0.09670 1.00000
  O19 O 0.64553 0.89056 0.09670 1.00000
  O20 O 0.89056 0.24504 0.59670 1.00000
  O21 O 0.75496 0.64553 0.59670 1.00000
  O22 O 0.35447 0.10944 0.59670 1.00000
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