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RbPbCl5

Alexandria ALEX

Alex-ID: agm005755018 · Space group: C2/c (#15)

Basic Information

Formula
RbPbCl5
Alex-ID
agm005755018
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
511.71
ų
Cell a
7.8712
Å
Cell b
7.8712
Å
Cell c
10.8888
Å
α angle
86.67
°
β angle
112.84
°
γ angle
122.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPbCl5
Rb
2.00 · 14.3%
Pb
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-1.4432
eV/atom
Corrected total energy
-42.0945
eV
Raw total energy
-42.0945
eV

Electronic Structure

Indirect band gap
1.1483
eV
Direct band gap
1.2216
eV
DOS at Fermi level
-0.0143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_414_spg15

Decomposition

Rb2PbCl6 RbCl5 PbCl2

Computed at

2023-07-14 00:50:45.839835

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: agm005755018).

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 agm005755018
data_agm005755018
_cell_length_a     7.87122
_cell_length_b     7.87122
_cell_length_c     10.88883
_cell_angle_alpha  86.67498
_cell_angle_beta   112.84262
_cell_angle_gamma  122.90233
_cell_volume       511.70689
_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 0.77039 0.52039 0.25000 1.00000
  Rb2 Rb 0.22961 0.47961 0.75000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.72452 0.90694 0.09774 1.00000
  Cl2 Cl 0.16525 0.89444 0.54155 1.00000
  Cl3 Cl 0.69079 0.37322 0.59774 1.00000
  Cl4 Cl 0.32852 0.07852 0.25000 1.00000
  Cl5 Cl 0.85289 0.62370 0.95845 1.00000
  Cl6 Cl 0.14711 0.37630 0.04155 1.00000
  Cl7 Cl 0.67148 0.92148 0.75000 1.00000
  Cl8 Cl 0.30921 0.62678 0.40226 1.00000
  Cl9 Cl 0.83475 0.10556 0.45845 1.00000
  Cl10 Cl 0.27548 0.09306 0.90226 1.00000
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