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Rb5PdIO2

Alexandria ALEX

Alex-ID: agm005148455 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Rb5PdIO2
Alex-ID
agm005148455
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
311.33
ų
Cell a
5.6821
Å
Cell b
5.6821
Å
Cell c
9.6426
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5PdIO2
Rb
5.00 · 55.6%
Pd
1.00 · 11.1%
I
1.00 · 11.1%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-1.1129
eV/atom
Corrected total energy
-31.5130
eV
Raw total energy
-30.1084
eV

Electronic Structure

Indirect band gap
0.3032
eV
Direct band gap
0.3669
eV
DOS at Fermi level
4.3194
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC2D5_30_spg123

Decomposition

Rb3IO Rb2O Pd

Computed at

2023-01-17 05:24:25.235857

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: agm005148455).

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 agm005148455
data_agm005148455
_cell_length_a     5.68212
_cell_length_b     5.68212
_cell_length_c     9.64265
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.32691
_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 0.00000 0.50000 0.79371 1.00000
  Rb3 Rb 0.50000 0.00000 0.20629 1.00000
  Rb4 Rb 0.00000 0.50000 0.20629 1.00000
  Rb5 Rb 0.50000 0.00000 0.79371 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.21777 1.00000
  O2 O 0.00000 0.00000 0.78223 1.00000
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