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Rb3Bi2Pb9

Alexandria ALEX

Alex-ID: agm005604623 · Space group: Immm (#71)

Basic Information

Formula
Rb3Bi2Pb9
Alex-ID
agm005604623
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
518.40
ų
Cell a
5.3673
Å
Cell b
10.2821
Å
Cell c
10.2821
Å
α angle
75.41
°
β angle
74.87
°
γ angle
74.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Bi2Pb9
Rb
3.00 · 21.4%
Bi
2.00 · 14.3%
Pb
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-0.0979
eV/atom
Corrected total energy
-45.4107
eV
Raw total energy
-45.4107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_135_spg71

Decomposition

Rb4Pb9 RbBi2 Pb

Computed at

2023-06-14 22:23:36.989641

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: agm005604623).

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 agm005604623
data_agm005604623
_cell_length_a     5.36732
_cell_length_b     10.28207
_cell_length_c     10.28207
_cell_angle_alpha  75.41291
_cell_angle_beta   74.87035
_cell_angle_gamma  74.87034
_cell_volume       518.40369
_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
  Rb2 Rb 0.70641 0.29359 0.29359 1.00000
  Rb3 Rb 0.29359 0.70641 0.70641 1.00000
  Bi1 Bi 0.50000 0.32301 0.67699 1.00000
  Bi2 Bi 0.50000 0.67699 0.32301 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.63972 0.99846 0.72210 1.00000
  Pb3 Pb 0.36028 0.00154 0.27790 1.00000
  Pb4 Pb 0.63972 0.72210 0.99846 1.00000
  Pb5 Pb 0.36028 0.27790 0.00154 1.00000
  Pb6 Pb 0.84534 0.87316 0.43617 1.00000
  Pb7 Pb 0.15466 0.12684 0.56383 1.00000
  Pb8 Pb 0.84534 0.43617 0.87316 1.00000
  Pb9 Pb 0.15466 0.56383 0.12684 1.00000
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