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Rb3(PdO2)2

Alexandria ALEX

Alex-ID: agm005662489 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Rb3(PdO2)2
Alex-ID
agm005662489
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
358.96
ų
Cell a
6.1717
Å
Cell b
7.7320
Å
Cell c
7.7321
Å
α angle
96.00
°
β angle
82.02
°
γ angle
82.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(PdO2)2
Rb
6.00 · 33.3%
Pd
4.00 · 22.2%
O
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1280
eV/atom
Formation energy
-1.1404
eV/atom
Corrected total energy
-86.7703
eV
Raw total energy
-81.1520
eV

Electronic Structure

Indirect band gap
0.0515
eV
Direct band gap
0.0913
eV
DOS at Fermi level
8.2086
Total magnetisation
2.1280
μB

Additional Information

Prototype ID

A2B3C4_1212_spg15

Decomposition

Rb2PdO2 Rb4(PdO2)3

Computed at

2023-06-27 20:54:35.722866

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: agm005662489).

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 agm005662489
data_agm005662489
_cell_length_a     6.17169
_cell_length_b     7.73205
_cell_length_c     7.73205
_cell_angle_alpha  96.00252
_cell_angle_beta   82.01952
_cell_angle_gamma  82.01952
_cell_volume       358.96322
_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 0.98210 0.94298 0.24813 1.00000
  Rb2 Rb 0.51790 0.75187 0.05702 1.00000
  Rb3 Rb 0.01790 0.05702 0.75187 1.00000
  Rb4 Rb 0.48210 0.24813 0.94298 1.00000
  Rb5 Rb 0.25000 0.57855 0.42145 1.00000
  Rb6 Rb 0.75000 0.42145 0.57855 1.00000
  Pd1 Pd 0.46061 0.14639 0.37686 1.00000
  Pd2 Pd 0.03939 0.62314 0.85361 1.00000
  Pd3 Pd 0.53939 0.85361 0.62314 1.00000
  Pd4 Pd 0.96061 0.37686 0.14639 1.00000
  O1 O 0.31887 0.94400 0.47039 1.00000
  O2 O 0.18113 0.52961 0.05600 1.00000
  O3 O 0.68113 0.05600 0.52961 1.00000
  O4 O 0.81887 0.47039 0.94400 1.00000
  O5 O 0.16287 0.23513 0.28956 1.00000
  O6 O 0.33713 0.71044 0.76487 1.00000
  O7 O 0.83713 0.76487 0.71044 1.00000
  O8 O 0.66287 0.28956 0.23513 1.00000
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