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Cs3(RbPb)2

Alexandria ALEX

Alex-ID: agm003309042 · Space group: C2/m (#12)

Basic Information

Formula
Cs3(RbPb)2
Alex-ID
agm003309042
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
444.55
ų
Cell a
6.9732
Å
Cell b
7.8142
Å
Cell c
9.9263
Å
α angle
71.35
°
β angle
69.44
°
γ angle
63.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(RbPb)2
Cs
3.00 · 42.9%
Rb
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1222
eV/atom
Formation energy
-0.0230
eV/atom
Corrected total energy
-12.0822
eV
Raw total energy
-12.0822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
7.5388
Total magnetisation
1.1191
μB

Additional Information

Prototype ID

A2B2C3_95_spg12

Decomposition

Cs Rb CsPb

Computed at

2022-02-03 21:22:54.437643

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: agm003309042).

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 agm003309042
data_agm003309042
_cell_length_a     6.97318
_cell_length_b     7.81418
_cell_length_c     9.92628
_cell_angle_alpha  71.34902
_cell_angle_beta   69.43631
_cell_angle_gamma  63.50067
_cell_volume       444.54507
_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 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.35663 0.83700 0.44974 1.00000
  Cs3 Cs 0.64337 0.16300 0.55026 1.00000
  Rb1 Rb 0.15439 0.50848 0.18274 1.00000
  Rb2 Rb 0.84561 0.49152 0.81726 1.00000
  Pb1 Pb 0.11095 0.93801 0.84008 1.00000
  Pb2 Pb 0.88905 0.06199 0.15992 1.00000
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