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CsRbPb

Alexandria ALEX

Alex-ID: agm005659110 · Space group: P-3m1 (#164)

Basic Information

Formula
CsRbPb
Alex-ID
agm005659110
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
418.62
ų
Cell a
5.0810
Å
Cell b
5.0793
Å
Cell c
18.7353
Å
α angle
89.98
°
β angle
89.98
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbPb
Cs
2.00 · 33.3%
Rb
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-0.0927
eV/atom
Corrected total energy
-11.6209
eV
Raw total energy
-11.6208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
3.1757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1019_spg164

Decomposition

Rb CsPb

Computed at

2023-06-18 08:07:35.206334

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: agm005659110).

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 agm005659110
data_agm005659110
_cell_length_a     5.08097
_cell_length_b     5.07929
_cell_length_c     18.73530
_cell_angle_alpha  89.98347
_cell_angle_beta   89.98006
_cell_angle_gamma  59.97180
_cell_volume       418.61759
_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 0.29567 0.64542 0.44835 1.00000
  Cs2 Cs 0.29609 0.64502 0.13308 1.00000
  Rb1 Rb 0.62756 0.97910 0.68368 1.00000
  Rb2 Rb 0.96104 0.31168 0.89834 1.00000
  Pb1 Pb 0.62935 0.97859 0.32135 1.00000
  Pb2 Pb 0.96276 0.31186 0.25989 1.00000
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