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Rb12IrO7

Alexandria ALEX

Alex-ID: agm003701720 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Rb12IrO7
Alex-ID
agm003701720
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
819.32
ų
Cell a
10.2701
Å
Cell b
10.2701
Å
Cell c
10.2701
Å
α angle
109.93
°
β angle
109.93
°
γ angle
109.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb12IrO7
Rb
12.00 · 60.0%
Ir
1.00 · 5.0%
O
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
-1.1112
eV/atom
Corrected total energy
-77.4032
eV
Raw total energy
-72.4872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5083
Total magnetisation
2.2169
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Rb2O Rb3O Rb4IrO4

Computed at

2022-04-28 22:49:01.764886

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: agm003701720).

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 agm003701720
data_agm003701720
_cell_length_a     10.27012
_cell_length_b     10.27012
_cell_length_c     10.27012
_cell_angle_alpha  109.93283
_cell_angle_beta   109.93283
_cell_angle_gamma  109.93283
_cell_volume       819.32080
_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 0.94094 0.23619 0.80500 1.00000
  Rb2 Rb 0.76381 0.19500 0.05906 1.00000
  Rb3 Rb 0.41417 0.18198 0.36477 1.00000
  Rb4 Rb 0.81802 0.63523 0.58583 1.00000
  Rb5 Rb 0.19500 0.05906 0.76381 1.00000
  Rb6 Rb 0.63523 0.58583 0.81802 1.00000
  Rb7 Rb 0.36477 0.41417 0.18198 1.00000
  Rb8 Rb 0.80500 0.94094 0.23619 1.00000
  Rb9 Rb 0.18198 0.36477 0.41417 1.00000
  Rb10 Rb 0.58583 0.81802 0.63523 1.00000
  Rb11 Rb 0.23619 0.80500 0.94094 1.00000
  Rb12 Rb 0.05906 0.76381 0.19500 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.96009 0.77481 0.92225 1.00000
  O2 O 0.22519 0.07775 0.03991 1.00000
  O3 O 0.07775 0.03991 0.22519 1.00000
  O4 O 0.50000 0.50000 0.50000 1.00000
  O5 O 0.92225 0.96009 0.77481 1.00000
  O6 O 0.77481 0.92225 0.96009 1.00000
  O7 O 0.03991 0.22519 0.07775 1.00000
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