Navigation

HEAS Data Platform · Materials Science Database

Rb8PdCl4

Alexandria ALEX

Alex-ID: agm097809355 · Space group: P1 (#1)

Basic Information

Formula
Rb8PdCl4
Alex-ID
agm097809355
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
688.39
ų
Cell a
4.8099
Å
Cell b
12.2621
Å
Cell c
12.7910
Å
α angle
65.86
°
β angle
90.14
°
γ angle
89.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8PdCl4
Rb
8.00 · 61.5%
Pd
1.00 · 7.7%
Cl
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1891
eV/atom
Formation energy
-1.1904
eV/atom
Corrected total energy
-33.4245
eV
Raw total energy
-33.4245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
4.6919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1335_spg6

Decomposition

Rb2Pd3 Rb RbCl

Computed at

2025-06-12 17:41:39

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: agm097809355).

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 agm097809355
data_agm097809355
_cell_length_a     4.80987
_cell_length_b     12.26213
_cell_length_c     12.79097
_cell_angle_alpha  65.85700
_cell_angle_beta   90.14078
_cell_angle_gamma  89.69772
_cell_volume       688.39409
_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 0.91820 0.19982 0.24765 1.00000
  Rb2 Rb 0.90785 0.81580 0.03374 1.00000
  Rb3 Rb 0.91402 0.63832 0.60362 1.00000
  Rb4 Rb 0.41550 0.97866 0.62791 1.00000
  Rb5 Rb 0.41095 0.88058 0.31052 1.00000
  Rb6 Rb 0.41622 0.49275 0.33462 1.00000
  Rb7 Rb 0.94788 0.22353 0.80507 1.00000
  Rb8 Rb 0.41778 0.48397 0.96603 1.00000
  Pd1 Pd 0.45395 0.10365 0.05698 1.00000
  Cl1 Cl 0.95428 0.06773 0.07798 1.00000
  Cl2 Cl 0.91728 0.49358 0.14206 1.00000
  Cl3 Cl 0.91311 0.68623 0.32615 1.00000
  Cl4 Cl 0.91300 0.93536 0.46766 1.00000
Get direct link