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Rb2Pb2Cl5

Alexandria ALEX

Alex-ID: agm003314366 · Space group: Ima2 (#46)

Basic Information

Formula
Rb2Pb2Cl5
Alex-ID
agm003314366
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
647.75
ų
Cell a
7.7126
Å
Cell b
7.4692
Å
Cell c
12.4599
Å
α angle
107.44
°
β angle
108.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pb2Cl5
Rb
4.00 · 22.2%
Pb
4.00 · 22.2%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
-1.6766
eV/atom
Corrected total energy
-61.4208
eV
Raw total energy
-61.4208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
3.3979
Total magnetisation
0.0058
μB

Additional Information

Prototype ID

A2B2C5_243_spg46

Decomposition

Rb2PbCl4 RbPbCl3 Pb

Computed at

2022-01-19 17:29:52.805086

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: agm003314366).

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 agm003314366
data_agm003314366
_cell_length_a     7.71261
_cell_length_b     7.46924
_cell_length_c     12.45991
_cell_angle_alpha  107.44144
_cell_angle_beta   108.02892
_cell_angle_gamma  90.00000
_cell_volume       647.74561
_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 0.07883 0.70057 0.28450 1.00000
  Rb2 Rb 0.92117 0.41607 0.71550 1.00000
  Rb3 Rb 0.70567 0.20057 0.28450 1.00000
  Rb4 Rb 0.29433 0.91607 0.71550 1.00000
  Pb1 Pb 1.00000 0.01174 1.00000 1.00000
  Pb2 Pb 0.50000 0.51174 1.00000 1.00000
  Pb3 Pb 0.41739 0.23734 0.50000 1.00000
  Pb4 Pb 0.58261 0.73734 0.50000 1.00000
  Cl1 Cl 0.23568 0.74069 0.91146 1.00000
  Cl2 Cl 0.76433 0.82923 0.08854 1.00000
  Cl3 Cl 0.17578 0.24069 0.91146 1.00000
  Cl4 Cl 0.82422 0.32923 0.08854 1.00000
  Cl5 Cl 0.25922 0.08216 0.24284 1.00000
  Cl6 Cl 0.74078 0.83932 0.75716 1.00000
  Cl7 Cl 0.48362 0.58216 0.24284 1.00000
  Cl8 Cl 0.51638 0.33932 0.75716 1.00000
  Cl9 Cl 0.14423 0.47888 0.50000 1.00000
  Cl10 Cl 0.85577 0.97888 0.50000 1.00000
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