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Rb5Pd(ClO)2

Alexandria ALEX

Alex-ID: agm034365619 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Rb5Pd(ClO)2
Alex-ID
agm034365619
Elements
4
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
610.60
ų
Cell a
5.6182
Å
Cell b
7.6110
Å
Cell c
14.2797
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Pd(ClO)2
Rb
10.00 · 50.0%
Pd
2.00 · 10.0%
Cl
4.00 · 20.0%
O
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-1.5548
eV/atom
Corrected total energy
-76.0051
eV
Raw total energy
-73.1959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
11.9090
Total magnetisation
2.0101
μB

Additional Information

Prototype ID

AB2C2D5_19_spg55

Decomposition

Rb4Cl2O Rb2PdO2 Pd

Computed at

2024-12-05 20:58:35

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: agm034365619).

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 agm034365619
data_agm034365619
_cell_length_a     5.61823
_cell_length_b     7.61098
_cell_length_c     14.27971
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       610.60355
_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 0.32162 0.60434 1.00000
  Rb2 Rb 0.00000 0.17838 0.10434 1.00000
  Rb3 Rb 0.50000 0.63946 0.72510 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Rb5 Rb 0.00000 0.67838 0.39566 1.00000
  Rb6 Rb 0.00000 0.82162 0.89566 1.00000
  Rb7 Rb 0.50000 0.86054 0.22510 1.00000
  Rb8 Rb 0.50000 0.36054 0.27490 1.00000
  Rb9 Rb 0.50000 0.13946 0.77490 1.00000
  Rb10 Rb 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.00000 0.60108 0.15867 1.00000
  Cl2 Cl 0.00000 0.39892 0.84133 1.00000
  Cl3 Cl 0.00000 0.10108 0.34133 1.00000
  Cl4 Cl 0.00000 0.89892 0.65867 1.00000
  O1 O 0.50000 0.66824 0.39466 1.00000
  O2 O 0.50000 0.83176 0.89466 1.00000
  O3 O 0.50000 0.16824 0.10534 1.00000
  O4 O 0.50000 0.33176 0.60534 1.00000
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