Navigation

HEAS Data Platform · Materials Science Database

Rb3In3Pb8

Alexandria ALEX

Alex-ID: agm003376591 · Space group: Immm (#71)

Basic Information

Formula
Rb3In3Pb8
Alex-ID
agm003376591
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
486.38
ų
Cell a
5.4773
Å
Cell b
9.9283
Å
Cell c
9.9283
Å
α angle
73.67
°
β angle
73.99
°
γ angle
73.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3In3Pb8
Rb
3.00 · 21.4%
In
3.00 · 21.4%
Pb
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.0808
eV/atom
Corrected total energy
-42.0101
eV
Raw total energy
-42.0101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
6.2236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_24_spg71

Decomposition

Rb(InPb)2 Rb4Pb9 Pb

Computed at

2022-02-09 00:31:07.374871

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: agm003376591).

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 agm003376591
data_agm003376591
_cell_length_a     5.47735
_cell_length_b     9.92830
_cell_length_c     9.92830
_cell_angle_alpha  73.67076
_cell_angle_beta   73.98760
_cell_angle_gamma  73.98760
_cell_volume       486.38380
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.77624 0.22376 0.22376 1.00000
  Rb3 Rb 0.22376 0.77624 0.77624 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.85771 0.14229 1.00000
  In3 In 0.00000 0.14229 0.85771 1.00000
  Pb1 Pb 0.65230 0.05287 0.64253 1.00000
  Pb2 Pb 0.34770 0.94713 0.35747 1.00000
  Pb3 Pb 0.65230 0.64253 0.05287 1.00000
  Pb4 Pb 0.34770 0.35747 0.94713 1.00000
  Pb5 Pb 0.87240 0.77667 0.47852 1.00000
  Pb6 Pb 0.12760 0.22333 0.52148 1.00000
  Pb7 Pb 0.87240 0.47852 0.77667 1.00000
  Pb8 Pb 0.12760 0.52148 0.22333 1.00000
Get direct link