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RePdO4

Alexandria ALEX

Alex-ID: agm003733698 · Space group: P222 (#16)

Basic Information

Formula
RePdO4
Alex-ID
agm003733698
Elements
3
Sites
12
Space group
P222 (#16)
Crystal system
orthorhombic
Volume
255.11
ų
Cell a
5.5374
Å
Cell b
5.5852
Å
Cell c
8.2485
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RePdO4
Re
2.00 · 16.7%
Pd
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3556
eV/atom
Formation energy
-1.3270
eV/atom
Corrected total energy
-90.8715
eV
Raw total energy
-85.2531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
13.8490
Total magnetisation
2.0014
μB

Additional Information

Prototype ID

ABC4_1296_spg16

Decomposition

PdO ReO3

Computed at

2022-04-18 20:21:24.654488

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: agm003733698).

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 agm003733698
data_agm003733698
_cell_length_a     5.53742
_cell_length_b     5.58522
_cell_length_c     8.24845
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.10572
_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
  Re1 Re 0.00000 0.50000 0.00000 1.00000
  Re2 Re 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  O1 O 0.19037 0.31992 0.12354 1.00000
  O2 O 0.19037 0.68008 0.87646 1.00000
  O3 O 0.80963 0.31992 0.87646 1.00000
  O4 O 0.80963 0.68008 0.12354 1.00000
  O5 O 0.81916 0.81394 0.62642 1.00000
  O6 O 0.81916 0.18606 0.37358 1.00000
  O7 O 0.18084 0.81394 0.37358 1.00000
  O8 O 0.18084 0.18606 0.62642 1.00000
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