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RbPdCl6

Alexandria ALEX

Alex-ID: agm003774209 · Space group: C2/m (#12)

Basic Information

Formula
RbPdCl6
Alex-ID
agm003774209
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.56
ų
Cell a
6.2755
Å
Cell b
6.2755
Å
Cell c
7.1552
Å
α angle
68.78
°
β angle
68.78
°
γ angle
79.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPdCl6
Rb
1.00 · 12.5%
Pd
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-1.0851
eV/atom
Corrected total energy
-22.3644
eV
Raw total energy
-22.3644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0452
eV
DOS at Fermi level
6.3402
Total magnetisation
1.0878
μB

Additional Information

Prototype ID

ABC6_343_spg12

Decomposition

PdCl4 Rb2PdCl6 RbCl5

Computed at

2022-04-20 00:07:30.004255

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: agm003774209).

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 agm003774209
data_agm003774209
_cell_length_a     6.27551
_cell_length_b     6.27551
_cell_length_c     7.15518
_cell_angle_alpha  68.77529
_cell_angle_beta   68.77529
_cell_angle_gamma  79.98687
_cell_volume       244.55641
_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 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.06427 0.65493 0.25325 1.00000
  Cl2 Cl 0.65493 0.06427 0.25325 1.00000
  Cl3 Cl 0.34507 0.93573 0.74675 1.00000
  Cl4 Cl 0.93573 0.34507 0.74675 1.00000
  Cl5 Cl 0.19579 0.19579 0.10432 1.00000
  Cl6 Cl 0.80421 0.80421 0.89568 1.00000
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