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Rb2Pd(Br2Cl)2

Alexandria ALEX

Alex-ID: agm004565249 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2Pd(Br2Cl)2
Alex-ID
agm004565249
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
292.23
ų
Cell a
7.4684
Å
Cell b
7.4684
Å
Cell c
7.4684
Å
α angle
89.11
°
β angle
120.51
°
γ angle
120.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pd(Br2Cl)2
Rb
2.00 · 22.2%
Pd
1.00 · 11.1%
Br
4.00 · 44.4%
Cl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-1.1560
eV/atom
Corrected total energy
-26.7316
eV
Raw total energy
-26.7316
eV

Electronic Structure

Indirect band gap
0.5807
eV
Direct band gap
0.6637
eV
DOS at Fermi level
-0.1036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Rb2PdCl6 Rb2PdBr6

Computed at

2022-06-21 07:12:06.944992

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: agm004565249).

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 agm004565249
data_agm004565249
_cell_length_a     7.46837
_cell_length_b     7.46837
_cell_length_c     7.46837
_cell_angle_alpha  89.11426
_cell_angle_beta   120.51269
_cell_angle_gamma  120.51269
_cell_volume       292.23158
_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 0.75000 0.25000 1.00000
  Rb2 Rb 0.50000 0.25000 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.00000 0.76037 0.23963 1.00000
  Br2 Br 0.52073 0.76037 0.76037 1.00000
  Br3 Br 0.00000 0.23963 0.76037 1.00000
  Br4 Br 0.47927 0.23963 0.23963 1.00000
  Cl1 Cl 0.00000 0.77858 0.77858 1.00000
  Cl2 Cl 1.00000 0.22142 0.22142 1.00000
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