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Rb(CaPb3)2

Alexandria ALEX

Alex-ID: agm005642302 · Space group: Immm (#71)

Basic Information

Formula
Rb(CaPb3)2
Alex-ID
agm005642302
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
326.39
ų
Cell a
4.8916
Å
Cell b
9.3690
Å
Cell c
9.3690
Å
α angle
52.62
°
β angle
74.87
°
γ angle
74.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(CaPb3)2
Rb
1.00 · 11.1%
Ca
2.00 · 22.2%
Pb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
-0.2425
eV/atom
Corrected total energy
-29.4040
eV
Raw total energy
-29.4040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_694_spg71

Decomposition

CaPb CaPb3 RbPb

Computed at

2023-07-06 13:14:33.848844

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: agm005642302).

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 agm005642302
data_agm005642302
_cell_length_a     4.89156
_cell_length_b     9.36897
_cell_length_c     9.36897
_cell_angle_alpha  52.61728
_cell_angle_beta   74.86755
_cell_angle_gamma  74.86755
_cell_volume       326.38855
_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 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.87873 0.62127 0.62127 1.00000
  Ca2 Ca 0.12127 0.37873 0.37873 1.00000
  Pb1 Pb 0.69177 0.00457 0.61190 1.00000
  Pb2 Pb 0.30823 0.99543 0.38810 1.00000
  Pb3 Pb 0.30823 0.38810 0.99543 1.00000
  Pb4 Pb 0.50000 0.68329 0.31671 1.00000
  Pb5 Pb 0.50000 0.31671 0.68329 1.00000
  Pb6 Pb 0.69177 0.61190 0.00457 1.00000
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