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RbPd(ClO4)2

Alexandria ALEX

Alex-ID: agm004884886 · Space group: C2/m (#12)

Basic Information

Formula
RbPd(ClO4)2
Alex-ID
agm004884886
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.83
ų
Cell a
5.6276
Å
Cell b
5.6276
Å
Cell c
8.7538
Å
α angle
106.79
°
β angle
106.79
°
γ angle
57.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPd(ClO4)2
Rb
1.00 · 8.3%
Pd
1.00 · 8.3%
Cl
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1961
eV/atom
Formation energy
-0.7412
eV/atom
Corrected total energy
-57.2285
eV
Raw total energy
-51.6101
eV

Electronic Structure

Indirect band gap
0.6802
eV
Direct band gap
0.6909
eV
DOS at Fermi level
-0.2284
Total magnetisation
1.0118
μB

Additional Information

Prototype ID

ABC2D8_717_spg12

Decomposition

PdO2 RbO12 Pd(ClO)2 RbClO4

Computed at

2023-01-01 22:23:30.362261

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: agm004884886).

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 agm004884886
data_agm004884886
_cell_length_a     5.62759
_cell_length_b     5.62759
_cell_length_c     8.75379
_cell_angle_alpha  106.78832
_cell_angle_beta   106.78832
_cell_angle_gamma  57.10418
_cell_volume       219.83452
_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 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.59915 0.59915 0.25361 1.00000
  Cl2 Cl 0.40085 0.40085 0.74639 1.00000
  O1 O 0.71566 0.26791 0.80324 1.00000
  O2 O 0.71886 0.71886 0.19406 1.00000
  O3 O 0.64652 0.64652 0.43050 1.00000
  O4 O 0.35348 0.35348 0.56950 1.00000
  O5 O 0.28114 0.28114 0.80594 1.00000
  O6 O 0.26791 0.71566 0.80324 1.00000
  O7 O 0.73209 0.28434 0.19676 1.00000
  O8 O 0.28434 0.73209 0.19676 1.00000
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