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Rb6PbBr2

Alexandria ALEX

Alex-ID: agm097549818 · Space group: C2/m (#12)

Basic Information

Formula
Rb6PbBr2
Alex-ID
agm097549818
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
516.74
ų
Cell a
6.8575
Å
Cell b
6.8575
Å
Cell c
11.9700
Å
α angle
73.43
°
β angle
105.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6PbBr2
Rb
6.00 · 66.7%
Pb
1.00 · 11.1%
Br
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
-0.7644
eV/atom
Corrected total energy
-19.7390
eV
Raw total energy
-19.7390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
3.2111
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_867_spg12

Decomposition

RbPb Rb RbBr

Computed at

2025-04-06 19:22:04

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: agm097549818).

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 agm097549818
data_agm097549818
_cell_length_a     6.85752
_cell_length_b     6.85754
_cell_length_c     11.97002
_cell_angle_alpha  73.42935
_cell_angle_beta   105.99472
_cell_angle_gamma  89.99506
_cell_volume       516.74078
_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 0.09292 0.41085 0.92521 1.00000
  Rb2 Rb 0.39152 0.08764 0.57567 1.00000
  Rb3 Rb 0.90718 0.59029 0.57480 1.00000
  Rb4 Rb 0.28242 0.71848 0.31076 1.00000
  Rb5 Rb 0.60916 0.91270 0.92444 1.00000
  Rb6 Rb 0.71709 0.28082 0.18896 1.00000
  Pb1 Pb 0.50013 0.50022 0.75014 1.00000
  Br1 Br 0.75280 0.75060 0.24957 1.00000
  Br2 Br 0.24678 0.24840 0.25046 1.00000
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