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Rb2In5Pb12

Alexandria ALEX

Alex-ID: agm005679176 · Space group: R-3m (#166)

Basic Information

Formula
Rb2In5Pb12
Alex-ID
agm005679176
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
640.41
ų
Cell a
8.7068
Å
Cell b
8.7068
Å
Cell c
8.7068
Å
α angle
81.54
°
β angle
81.54
°
γ angle
81.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2In5Pb12
Rb
2.00 · 10.5%
In
5.00 · 26.3%
Pb
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.0266
eV/atom
Corrected total energy
-60.7885
eV
Raw total energy
-60.7885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

Rb(InPb)2 Pb In

Computed at

2023-06-26 06:03:53.016353

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: agm005679176).

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 agm005679176
data_agm005679176
_cell_length_a     8.70676
_cell_length_b     8.70676
_cell_length_c     8.70675
_cell_angle_alpha  81.53847
_cell_angle_beta   81.53847
_cell_angle_gamma  81.53847
_cell_volume       640.41274
_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 0.65808 0.65808 0.65808 1.00000
  Rb2 Rb 0.34192 0.34192 0.34192 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.90261 0.90261 0.90261 1.00000
  In5 In 0.09739 0.09739 0.09739 1.00000
  Pb1 Pb 0.29390 0.70610 0.00000 1.00000
  Pb2 Pb 0.70610 1.00000 0.29390 1.00000
  Pb3 Pb 0.00000 0.29390 0.70610 1.00000
  Pb4 Pb 0.70610 0.29390 1.00000 1.00000
  Pb5 Pb 0.29390 0.00000 0.70610 1.00000
  Pb6 Pb 1.00000 0.70610 0.29390 1.00000
  Pb7 Pb 0.34831 0.34831 0.85298 1.00000
  Pb8 Pb 0.34831 0.85298 0.34831 1.00000
  Pb9 Pb 0.85298 0.34831 0.34831 1.00000
  Pb10 Pb 0.65169 0.14702 0.65169 1.00000
  Pb11 Pb 0.65169 0.65169 0.14702 1.00000
  Pb12 Pb 0.14702 0.65169 0.65169 1.00000
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