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Cs2Rb5Pb

Alexandria ALEX

Alex-ID: agm006020122 · Space group: I4mm (#107)

Basic Information

Formula
Cs2Rb5Pb
Alex-ID
agm006020122
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
735.56
ų
Cell a
8.8681
Å
Cell b
8.8679
Å
Cell c
11.2577
Å
α angle
66.80
°
β angle
66.85
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb5Pb
Cs
2.00 · 25.0%
Rb
5.00 · 62.5%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
0.0368
eV/atom
Corrected total energy
-9.9647
eV
Raw total energy
-9.9647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
6.9301
Total magnetisation
0.0900
μB

Additional Information

Prototype ID

AB2C5_424_spg107

Decomposition

Cs Rb CsPb

Computed at

2023-09-04 00:20:29

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: agm006020122).

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 agm006020122
data_agm006020122
_cell_length_a     8.86811
_cell_length_b     8.86792
_cell_length_c     11.25774
_cell_angle_alpha  66.80190
_cell_angle_beta   66.84662
_cell_angle_gamma  89.99204
_cell_volume       735.55522
_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 0.19373 0.69373 0.61253 1.00000
  Cs2 Cs 0.69405 0.19385 0.61253 1.00000
  Rb1 Rb 0.74212 0.74209 0.03395 1.00000
  Rb2 Rb 0.74211 0.22399 0.03393 1.00000
  Rb3 Rb 0.22403 0.74221 0.03379 1.00000
  Rb4 Rb 0.22394 0.22391 0.03386 1.00000
  Rb5 Rb 0.29834 0.29820 0.40364 1.00000
  Pb1 Pb 0.10468 0.10503 0.78978 1.00000
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