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Rb5Pd2O5

Alexandria ALEX

Alex-ID: agm003373422 · Space group: C2/m (#12)

Basic Information

Formula
Rb5Pd2O5
Alex-ID
agm003373422
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.11
ų
Cell a
4.1432
Å
Cell b
6.7157
Å
Cell c
9.7704
Å
α angle
93.34
°
β angle
90.00
°
γ angle
107.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Pd2O5
Rb
5.00 · 41.7%
Pd
2.00 · 16.7%
O
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0988
eV/atom
Formation energy
-1.1401
eV/atom
Corrected total energy
-53.6960
eV
Raw total energy
-50.1846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
8.4612
Total magnetisation
1.0021
μB

Additional Information

Prototype ID

A2B5C5_98_spg12

Decomposition

Rb4PdO4 Rb2PdO2

Computed at

2022-02-08 21:24:31.300087

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: agm003373422).

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 agm003373422
data_agm003373422
_cell_length_a     4.14322
_cell_length_b     6.71566
_cell_length_c     9.77043
_cell_angle_alpha  93.34232
_cell_angle_beta   90.00000
_cell_angle_gamma  107.96733
_cell_volume       258.11319
_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 0.50000 0.00000 0.50000 1.00000
  Rb2 Rb 0.62761 0.25521 0.95071 1.00000
  Rb3 Rb 0.76537 0.53074 0.34382 1.00000
  Rb4 Rb 0.23463 0.46926 0.65618 1.00000
  Rb5 Rb 0.37239 0.74479 0.04929 1.00000
  Pd1 Pd 0.93301 0.86601 0.79331 1.00000
  Pd2 Pd 0.06699 0.13399 0.20669 1.00000
  O1 O 0.13908 0.27816 0.39189 1.00000
  O2 O 0.45808 0.91616 0.78628 1.00000
  O3 O 0.54192 0.08384 0.21372 1.00000
  O4 O 0.86092 0.72184 0.60811 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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