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Rb2NaPdO4

Alexandria ALEX

Alex-ID: agm004768166 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2NaPdO4
Alex-ID
agm004768166
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
405.12
ų
Cell a
6.1035
Å
Cell b
7.4703
Å
Cell c
10.2018
Å
α angle
82.98
°
β angle
72.59
°
γ angle
65.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2NaPdO4
Rb
4.00 · 25.0%
Na
2.00 · 12.5%
Pd
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2712
eV/atom
Formation energy
-1.0761
eV/atom
Corrected total energy
-73.7766
eV
Raw total energy
-68.1583
eV

Electronic Structure

Indirect band gap
0.1586
eV
Direct band gap
0.1666
eV
DOS at Fermi level
5.1817
Total magnetisation
6.0310
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

Rb4PdO4 Rb3O4 Na2PdO3 Rb4(PdO2)3

Computed at

2022-07-19 00:56:49.140081

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: agm004768166).

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 agm004768166
data_agm004768166
_cell_length_a     6.10346
_cell_length_b     7.47032
_cell_length_c     10.20176
_cell_angle_alpha  82.98079
_cell_angle_beta   72.59417
_cell_angle_gamma  65.88847
_cell_volume       405.12344
_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 0.17888 1.00000 0.64223 1.00000
  Rb2 Rb 0.82112 0.00000 0.35777 1.00000
  Rb3 Rb 0.57112 0.50000 0.85777 1.00000
  Rb4 Rb 0.92888 0.50000 0.14223 1.00000
  Na1 Na 0.75000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.25000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  O1 O 0.36498 0.80138 0.03265 1.00000
  O2 O 0.19902 0.19862 0.96735 1.00000
  O3 O 0.83363 0.80138 0.96735 1.00000
  O4 O 0.60237 0.19862 0.03265 1.00000
  O5 O 0.38502 0.69862 0.46735 1.00000
  O6 O 0.55098 0.30138 0.53265 1.00000
  O7 O 0.91637 0.69862 0.53265 1.00000
  O8 O 0.14763 0.30138 0.46735 1.00000
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