Navigation

HEAS Data Platform · Materials Science Database

Rb4(PdO2)3

Alexandria ALEX

Alex-ID: agm008306282 · Space group: C2/m (#12)

Basic Information

Formula
Rb4(PdO2)3
Alex-ID
agm008306282
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.84
ų
Cell a
5.8459
Å
Cell b
5.8459
Å
Cell c
8.6348
Å
α angle
88.83
°
β angle
88.83
°
γ angle
67.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4(PdO2)3
Rb
4.00 · 30.8%
Pd
3.00 · 23.1%
O
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2873
eV/atom
Corrected total energy
-65.9335
eV
Raw total energy
-61.7197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
8.4100
Total magnetisation
1.9976
μB

Additional Information

Prototype ID

A3B4C6_28_spg12

Decomposition

Rb4(PdO2)3

Computed at

2024-03-17 20:41:34.465840

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: agm008306282).

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 agm008306282
data_agm008306282
_cell_length_a     5.84589
_cell_length_b     5.84589
_cell_length_c     8.63480
_cell_angle_alpha  88.82973
_cell_angle_beta   88.82973
_cell_angle_gamma  67.14711
_cell_volume       271.84436
_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 0.31971 0.31971 0.37485 1.00000
  Rb2 Rb 0.68029 0.68029 0.62515 1.00000
  Rb3 Rb 0.34810 0.34810 0.89390 1.00000
  Rb4 Rb 0.65190 0.65190 0.10610 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.03812 0.03812 0.67083 1.00000
  Pd3 Pd 0.96188 0.96188 0.32917 1.00000
  O1 O 0.87204 0.27996 0.84230 1.00000
  O2 O 0.27996 0.87204 0.84230 1.00000
  O3 O 0.12796 0.72004 0.15770 1.00000
  O4 O 0.72004 0.12796 0.15770 1.00000
  O5 O 0.79793 0.20207 0.50000 1.00000
  O6 O 0.20207 0.79793 0.50000 1.00000
Get direct link