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Rb3Ba3IO8

Alexandria ALEX

Alex-ID: agm004682802 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb3Ba3IO8
Alex-ID
agm004682802
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
344.81
ų
Cell a
7.7590
Å
Cell b
7.7591
Å
Cell c
7.9880
Å
α angle
119.06
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ba3IO8
Rb
3.00 · 20.0%
Ba
3.00 · 20.0%
I
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-2.0118
eV/atom
Corrected total energy
-80.0644
eV
Raw total energy
-74.4460
eV

Electronic Structure

Indirect band gap
0.1197
eV
Direct band gap
0.1197
eV
DOS at Fermi level
2.1212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

RbBa2IO6 Rb5IO6 BaO

Computed at

2023-02-12 16:54:52.195072

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: agm004682802).

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 agm004682802
data_agm004682802
_cell_length_a     7.75903
_cell_length_b     7.75906
_cell_length_c     7.98804
_cell_angle_alpha  119.05874
_cell_angle_beta   89.99962
_cell_angle_gamma  119.99984
_cell_volume       344.80917
_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 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Ba1 Ba 0.50000 0.00000 0.50000 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  I1 I 0.00000 0.00000 0.50000 1.00000
  O1 O 0.26714 0.53426 0.30143 1.00000
  O2 O 0.73286 0.46574 0.69857 1.00000
  O3 O 0.82546 0.65093 0.33373 1.00000
  O4 O 0.17454 0.34907 0.66627 1.00000
  O5 O 0.82546 0.00818 0.33370 1.00000
  O6 O 0.17454 0.99182 0.66630 1.00000
  O7 O 0.18273 0.00818 0.33370 1.00000
  O8 O 0.81727 0.99182 0.66630 1.00000
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