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Rb2In2PbO6

Alexandria ALEX

Alex-ID: agm032263136 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2In2PbO6
Alex-ID
agm032263136
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.06
ų
Cell a
5.8098
Å
Cell b
5.8098
Å
Cell c
6.9562
Å
α angle
81.73
°
β angle
98.27
°
γ angle
60.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2In2PbO6
Rb
2.00 · 18.2%
In
2.00 · 18.2%
Pb
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7750
eV/atom
Corrected total energy
-60.4571
eV
Raw total energy
-56.2433
eV

Electronic Structure

Indirect band gap
1.6042
eV
Direct band gap
1.6656
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rb2In2PbO6

Computed at

2024-12-11 17:44:05

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: agm032263136).

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 agm032263136
data_agm032263136
_cell_length_a     5.80984
_cell_length_b     5.80984
_cell_length_c     6.95620
_cell_angle_alpha  81.72725
_cell_angle_beta   98.27275
_cell_angle_gamma  60.14300
_cell_volume       195.05996
_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 0.83159 0.83159 0.00000 1.00000
  Rb2 Rb 0.16841 0.16841 0.00000 1.00000
  In1 In 0.33454 0.33454 0.50000 1.00000
  In2 In 0.66546 0.66546 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.27296 0.72704 0.33061 1.00000
  O2 O 0.60867 0.05459 0.32976 1.00000
  O3 O 0.72704 0.27296 0.66939 1.00000
  O4 O 0.94541 0.39133 0.32976 1.00000
  O5 O 0.39133 0.94541 0.67024 1.00000
  O6 O 0.05459 0.60867 0.67024 1.00000
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