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Rb(PbI2)4

Alexandria ALEX

Alex-ID: agm003671644 · Space group: F-43m (#216)

Basic Information

Formula
Rb(PbI2)4
Alex-ID
agm003671644
Elements
3
Sites
13
Space group
F-43m (#216)
Crystal system
cubic
Volume
696.83
ų
Cell a
9.9513
Å
Cell b
9.9513
Å
Cell c
9.9513
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(PbI2)4
Rb
1.00 · 7.7%
Pb
4.00 · 30.8%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-0.6591
eV/atom
Corrected total energy
-36.7701
eV
Raw total energy
-36.7701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_112_spg216

Decomposition

RbPbI3 PbI2 Pb

Computed at

2022-04-21 08:03:17.172171

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: agm003671644).

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 agm003671644
data_agm003671644
_cell_length_a     9.95133
_cell_length_b     9.95133
_cell_length_c     9.95133
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       696.83237
_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 0.75000 0.75000 1.00000
  Pb1 Pb 0.88708 0.37097 0.37097 1.00000
  Pb2 Pb 0.37097 0.88708 0.37097 1.00000
  Pb3 Pb 0.37097 0.37097 0.88708 1.00000
  Pb4 Pb 0.37097 0.37097 0.37097 1.00000
  I1 I 0.58776 0.13741 0.13741 1.00000
  I2 I 0.13741 0.58776 0.13741 1.00000
  I3 I 0.13741 0.13741 0.58776 1.00000
  I4 I 0.13741 0.13741 0.13741 1.00000
  I5 I 0.17974 0.60676 0.60676 1.00000
  I6 I 0.60676 0.17973 0.60676 1.00000
  I7 I 0.60676 0.60676 0.17973 1.00000
  I8 I 0.60676 0.60676 0.60676 1.00000
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