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Rb4PdO4

Alexandria ALEX

Alex-ID: agm057684656 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Rb4PdO4
Alex-ID
agm057684656
Elements
3
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
200.09
ų
Cell a
6.5918
Å
Cell b
6.5918
Å
Cell c
6.5918
Å
α angle
100.52
°
β angle
100.52
°
γ angle
129.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4PdO4
Rb
4.00 · 44.4%
Pd
1.00 · 11.1%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2718
eV/atom
Corrected total energy
-40.3422
eV
Raw total energy
-37.5331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8300
Total magnetisation
2.0059
μB

Additional Information

Prototype ID

AB4C4_11_spg87

Decomposition

Rb4PdO4

Computed at

2024-12-11 16:37:10

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: agm057684656).

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 agm057684656
data_agm057684656
_cell_length_a     6.59184
_cell_length_b     6.59184
_cell_length_c     6.59184
_cell_angle_alpha  100.52009
_cell_angle_beta   100.52009
_cell_angle_gamma  129.40809
_cell_volume       200.08860
_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 0.39339 0.79379 0.18718 1.00000
  Rb2 Rb 0.60661 0.20621 0.81282 1.00000
  Rb3 Rb 0.79379 0.60661 0.40040 1.00000
  Rb4 Rb 0.20621 0.39339 0.59960 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.06852 0.77456 0.84308 1.00000
  O2 O 0.93148 0.22544 0.15692 1.00000
  O3 O 0.77456 0.93148 0.70603 1.00000
  O4 O 0.22544 0.06852 0.29397 1.00000
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