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Rb3In2Pb9

Alexandria ALEX

Alex-ID: agm005604591 · Space group: Immm (#71)

Basic Information

Formula
Rb3In2Pb9
Alex-ID
agm005604591
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
494.37
ų
Cell a
5.4241
Å
Cell b
9.9925
Å
Cell c
9.9925
Å
α angle
76.62
°
β angle
74.25
°
γ angle
74.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3In2Pb9
Rb
3.00 · 21.4%
In
2.00 · 14.3%
Pb
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-0.0852
eV/atom
Corrected total energy
-43.0098
eV
Raw total energy
-43.0098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_135_spg71

Decomposition

Rb(InPb)2 Rb4Pb9 Pb

Computed at

2023-06-14 22:26:29.069150

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: agm005604591).

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 agm005604591
data_agm005604591
_cell_length_a     5.42415
_cell_length_b     9.99249
_cell_length_c     9.99249
_cell_angle_alpha  76.61719
_cell_angle_beta   74.25172
_cell_angle_gamma  74.25173
_cell_volume       494.37126
_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 0.71341 0.28659 0.28659 1.00000
  Rb3 Rb 0.28659 0.71341 0.71341 1.00000
  In1 In 0.50000 0.33890 0.66110 1.00000
  In2 In 0.50000 0.66110 0.33890 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.63501 0.00539 0.72459 1.00000
  Pb3 Pb 0.36499 0.99461 0.27541 1.00000
  Pb4 Pb 0.63501 0.72459 0.00539 1.00000
  Pb5 Pb 0.36499 0.27541 0.99461 1.00000
  Pb6 Pb 0.85095 0.86447 0.43363 1.00000
  Pb7 Pb 0.14905 0.13553 0.56637 1.00000
  Pb8 Pb 0.85095 0.43363 0.86447 1.00000
  Pb9 Pb 0.14905 0.56637 0.13553 1.00000
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