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Rb8PbI4

Alexandria ALEX

Alex-ID: agm097367306 · Space group: Cm (#8)

Basic Information

Formula
Rb8PbI4
Alex-ID
agm097367306
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
810.47
ų
Cell a
5.1195
Å
Cell b
13.7232
Å
Cell c
14.3990
Å
α angle
125.04
°
β angle
100.29
°
γ angle
79.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8PbI4
Rb
8.00 · 61.5%
Pb
1.00 · 7.7%
I
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
-0.8620
eV/atom
Corrected total energy
-28.8559
eV
Raw total energy
-28.8559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1499
eV
DOS at Fermi level
5.5084
Total magnetisation
0.3351
μB

Additional Information

Prototype ID

AB4C8_1595_spg1

Decomposition

RbPb Rb RbI

Computed at

2025-06-18 06:14:03

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: agm097367306).

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 agm097367306
data_agm097367306
_cell_length_a     5.11949
_cell_length_b     13.72319
_cell_length_c     14.39901
_cell_angle_alpha  125.04303
_cell_angle_beta   100.28922
_cell_angle_gamma  79.24710
_cell_volume       810.46526
_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 0.00284 0.15095 0.46148 1.00000
  Rb2 Rb 0.28444 0.07413 0.95386 1.00000
  Rb3 Rb 0.13549 0.57548 0.14988 1.00000
  Rb4 Rb 0.38938 0.59615 0.68483 1.00000
  Rb5 Rb 0.81107 0.36444 0.29423 1.00000
  Rb6 Rb 0.59694 0.31896 0.81945 1.00000
  Rb7 Rb 0.94769 0.87648 0.07947 1.00000
  Rb8 Rb 0.69561 0.85024 0.54995 1.00000
  Pb1 Pb 0.40860 0.13045 0.25433 1.00000
  I1 I 0.82550 0.83516 0.79694 1.00000
  I2 I 0.14661 0.08702 0.68781 1.00000
  I3 I 0.00442 0.52242 0.83855 1.00000
  I4 I 0.25140 0.61811 0.42920 1.00000
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