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Rb4IrO4

Alexandria ALEX

Alex-ID: agm079036447 · Space group: I4/m (#87)

Basic Information

Formula
Rb4IrO4
Alex-ID
agm079036447
Elements
3
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
223.06
ų
Cell a
7.4667
Å
Cell b
7.4667
Å
Cell c
7.4667
Å
α angle
94.93
°
β angle
94.93
°
γ angle
145.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4IrO4
Rb
4.00 · 44.4%
Ir
1.00 · 11.1%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-1.4749
eV/atom
Corrected total energy
-45.8385
eV
Raw total energy
-43.0294
eV

Electronic Structure

Indirect band gap
0.4210
eV
Direct band gap
0.4210
eV
DOS at Fermi level
0.0706
Total magnetisation
3.0158
μB

Additional Information

Prototype ID

AB4C4_11_spg87

Decomposition

Rb4IrO4

Computed at

2025-01-09 21:20:22

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: agm079036447).

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 agm079036447
data_agm079036447
_cell_length_a     7.46668
_cell_length_b     7.46668
_cell_length_c     7.46668
_cell_angle_alpha  94.92837
_cell_angle_beta   94.92837
_cell_angle_gamma  145.91219
_cell_volume       223.06110
_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 0.59615 0.75189 0.34804 1.00000
  Rb2 Rb 0.24811 0.59615 0.84425 1.00000
  Rb3 Rb 0.40385 0.24811 0.65196 1.00000
  Rb4 Rb 0.75189 0.40385 0.15575 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.07775 0.82388 0.90163 1.00000
  O2 O 0.17612 0.07775 0.25387 1.00000
  O3 O 0.92225 0.17612 0.09837 1.00000
  O4 O 0.82388 0.92225 0.74613 1.00000
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