Navigation

HEAS Data Platform · Materials Science Database

Rb3(InPb2)2

Alexandria ALEX

Alex-ID: agm005674095 · Space group: C2/m (#12)

Basic Information

Formula
Rb3(InPb2)2
Alex-ID
agm005674095
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.48
ų
Cell a
5.0633
Å
Cell b
7.7312
Å
Cell c
12.7056
Å
α angle
55.34
°
β angle
78.51
°
γ angle
70.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(InPb2)2
Rb
3.00 · 33.3%
In
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0899
eV/atom
Formation energy
-0.0823
eV/atom
Corrected total energy
-24.0165
eV
Raw total energy
-24.0165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_728_spg12

Decomposition

RbInPb Rb4Pb9 RbPb

Computed at

2023-06-28 01:51:33.359545

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: agm005674095).

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 agm005674095
data_agm005674095
_cell_length_a     5.06334
_cell_length_b     7.73115
_cell_length_c     12.70564
_cell_angle_alpha  55.33747
_cell_angle_beta   78.50658
_cell_angle_gamma  70.88513
_cell_volume       386.48314
_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 0.33817 0.65925 0.66440 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rb3 Rb 0.66183 0.34075 0.33560 1.00000
  In1 In 0.40466 0.92842 0.26227 1.00000
  In2 In 0.59534 0.07158 0.73773 1.00000
  Pb1 Pb 0.25335 0.41052 0.08278 1.00000
  Pb2 Pb 0.74665 0.58948 0.91722 1.00000
  Pb3 Pb 0.07705 0.25147 0.59442 1.00000
  Pb4 Pb 0.92295 0.74853 0.40558 1.00000
Get direct link