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Rb(InPb3)2

Alexandria ALEX

Alex-ID: agm097072467 · Space group: Pm (#6)

Basic Information

Formula
Rb(InPb3)2
Alex-ID
agm097072467
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
336.48
ų
Cell a
5.8224
Å
Cell b
6.0854
Å
Cell c
10.0206
Å
α angle
71.39
°
β angle
89.89
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(InPb3)2
Rb
1.00 · 11.1%
In
2.00 · 22.2%
Pb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0794
eV/atom
Formation energy
0.0187
eV/atom
Corrected total energy
-28.5890
eV
Raw total energy
-28.5890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6256_spg6

Decomposition

Rb(InPb)2 Pb

Computed at

2025-04-07 06:36:05

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: agm097072467).

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 agm097072467
data_agm097072467
_cell_length_a     5.82242
_cell_length_b     6.08540
_cell_length_c     10.02058
_cell_angle_alpha  71.38977
_cell_angle_beta   89.89178
_cell_angle_gamma  89.99473
_cell_volume       336.48110
_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 0.49965 0.82428 0.13323 1.00000
  In1 In 0.99922 0.73001 0.89404 1.00000
  In2 In 0.00065 0.92028 0.55108 1.00000
  Pb1 Pb 0.49890 0.44024 0.87462 1.00000
  Pb2 Pb 0.50051 0.60553 0.53542 1.00000
  Pb3 Pb 0.00075 0.48566 0.39737 1.00000
  Pb4 Pb 0.99951 0.31678 0.74213 1.00000
  Pb5 Pb 0.50117 0.17680 0.39162 1.00000
  Pb6 Pb 0.49963 0.00042 0.73049 1.00000
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