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Rb2BaPdCl6

Alexandria ALEX

Alex-ID: agm004484014 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Rb2BaPdCl6
Alex-ID
agm004484014
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
361.43
ų
Cell a
7.4883
Å
Cell b
7.4883
Å
Cell c
8.3416
Å
α angle
63.33
°
β angle
63.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BaPdCl6
Rb
2.00 · 20.0%
Ba
1.00 · 10.0%
Pd
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1511
eV/atom
Formation energy
-1.9399
eV/atom
Corrected total energy
-35.9733
eV
Raw total energy
-35.9732
eV

Electronic Structure

Indirect band gap
0.9862
eV
Direct band gap
1.0417
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_379_spg139

Decomposition

Rb2PdCl4 BaCl2

Computed at

2017-09-08 20:17:24

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: agm004484014).

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 agm004484014
data_agm004484014
_cell_length_a     7.48830
_cell_length_b     7.48830
_cell_length_c     8.34158
_cell_angle_alpha  63.32981
_cell_angle_beta   63.32981
_cell_angle_gamma  90.00000
_cell_volume       361.43010
_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 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.23179 0.23179 0.53642 1.00000
  Cl2 Cl 0.76821 0.76821 0.46358 1.00000
  Cl3 Cl 0.28139 0.28139 0.00000 1.00000
  Cl4 Cl 0.71861 0.71861 0.00000 1.00000
  Cl5 Cl 0.71861 0.28139 0.00000 1.00000
  Cl6 Cl 0.28139 0.71861 0.00000 1.00000
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