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Cs3Rb2Pb7

Alexandria ALEX

Alex-ID: agm024658932 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Rb2Pb7
Alex-ID
agm024658932
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
594.85
ų
Cell a
8.9279
Å
Cell b
8.9279
Å
Cell c
10.9573
Å
α angle
76.44
°
β angle
103.56
°
γ angle
135.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Rb2Pb7
Cs
3.00 · 25.0%
Rb
2.00 · 16.7%
Pb
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
-0.1127
eV/atom
Corrected total energy
-31.8154
eV
Raw total energy
-31.8154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_1111_spg12

Decomposition

Cs4Pb9 RbPb CsPb

Computed at

2025-05-17 11:09:05

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: agm024658932).

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 agm024658932
data_agm024658932
_cell_length_a     8.92793
_cell_length_b     8.92793
_cell_length_c     10.95727
_cell_angle_alpha  76.43909
_cell_angle_beta   103.56091
_cell_angle_gamma  135.24291
_cell_volume       594.85071
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.85702 0.14298 0.59819 1.00000
  Cs3 Cs 0.14298 0.85702 0.40181 1.00000
  Rb1 Rb 0.69395 0.30605 0.05793 1.00000
  Rb2 Rb 0.30605 0.69395 0.94207 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  Pb2 Pb 0.35793 0.12672 0.72460 1.00000
  Pb3 Pb 0.87328 0.64207 0.72460 1.00000
  Pb4 Pb 0.47895 0.52105 0.79735 1.00000
  Pb5 Pb 0.64207 0.87328 0.27540 1.00000
  Pb6 Pb 0.52105 0.47895 0.20265 1.00000
  Pb7 Pb 0.12672 0.35793 0.27540 1.00000
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