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Rb(In4Pb3)2

Alexandria ALEX

Alex-ID: agm072332909 · Space group: R-3 (#148)

Basic Information

Formula
Rb(In4Pb3)2
Alex-ID
agm072332909
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
478.92
ų
Cell a
8.2189
Å
Cell b
8.2189
Å
Cell c
8.2189
Å
α angle
70.68
°
β angle
70.68
°
γ angle
70.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(In4Pb3)2
Rb
1.00 · 6.7%
In
8.00 · 53.3%
Pb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
0.0326
eV/atom
Corrected total energy
-44.8856
eV
Raw total energy
-44.8856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Rb(InPb)2 Pb In

Computed at

2024-10-07 04:51:01.325174

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: agm072332909).

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 agm072332909
data_agm072332909
_cell_length_a     8.21887
_cell_length_b     8.21887
_cell_length_c     8.21887
_cell_angle_alpha  70.68407
_cell_angle_beta   70.68407
_cell_angle_gamma  70.68407
_cell_volume       478.92092
_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
  In1 In 0.79243 0.79243 0.79243 1.00000
  In2 In 0.20757 0.20757 0.20757 1.00000
  In3 In 0.19728 0.52027 0.86087 1.00000
  In4 In 0.52027 0.86087 0.19728 1.00000
  In5 In 0.86087 0.19728 0.52027 1.00000
  In6 In 0.80272 0.47973 0.13913 1.00000
  In7 In 0.47973 0.13913 0.80272 1.00000
  In8 In 0.13913 0.80272 0.47973 1.00000
  Pb1 Pb 0.82974 0.66311 0.42532 1.00000
  Pb2 Pb 0.66311 0.42532 0.82974 1.00000
  Pb3 Pb 0.42532 0.82974 0.66311 1.00000
  Pb4 Pb 0.17026 0.33689 0.57468 1.00000
  Pb5 Pb 0.33689 0.57468 0.17026 1.00000
  Pb6 Pb 0.57468 0.17026 0.33689 1.00000
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