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Rb2PbCl6

Alexandria ALEX

Alex-ID: agm028812892 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2PbCl6
Alex-ID
agm028812892
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.88
ų
Cell a
7.4631
Å
Cell b
7.4631
Å
Cell c
7.5683
Å
α angle
59.53
°
β angle
59.53
°
γ angle
59.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PbCl6
Rb
2.00 · 22.2%
Pb
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-1.6966
eV/atom
Corrected total energy
-28.4358
eV
Raw total energy
-28.4357
eV

Electronic Structure

Indirect band gap
1.4095
eV
Direct band gap
1.4095
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_322_spg12

Decomposition

Rb2PbCl6

Computed at

2024-08-25 20:16:06.882761

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: agm028812892).

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 agm028812892
data_agm028812892
_cell_length_a     7.46312
_cell_length_b     7.46312
_cell_length_c     7.56830
_cell_angle_alpha  59.53305
_cell_angle_beta   59.53305
_cell_angle_gamma  59.52213
_cell_volume       294.88471
_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 0.75271 0.75271 0.74838 1.00000
  Rb2 Rb 0.24729 0.24729 0.25162 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.73232 0.22146 0.78433 1.00000
  Cl2 Cl 0.77854 0.26768 0.21567 1.00000
  Cl3 Cl 0.26768 0.77854 0.21567 1.00000
  Cl4 Cl 0.22146 0.73232 0.78433 1.00000
  Cl5 Cl 0.24206 0.24206 0.71273 1.00000
  Cl6 Cl 0.75794 0.75794 0.28727 1.00000
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