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Rb2ZnPb6

Alexandria ALEX

Alex-ID: agm097087783 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Rb2ZnPb6
Alex-ID
agm097087783
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
311.96
ų
Cell a
5.5875
Å
Cell b
5.5875
Å
Cell c
9.9925
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ZnPb6
Rb
2.00 · 22.2%
Zn
1.00 · 11.1%
Pb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1804
eV/atom
Formation energy
0.0611
eV/atom
Corrected total energy
-24.9139
eV
Raw total energy
-24.9139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_587_spg99

Decomposition

Rb4Pb9 Pb Zn

Computed at

2025-04-07 07:39:56

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: agm097087783).

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 agm097087783
data_agm097087783
_cell_length_a     5.58748
_cell_length_b     5.58748
_cell_length_c     9.99246
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       311.96375
_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 0.75309 1.00000
  Rb2 Rb 0.00000 0.00000 0.24691 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.70396 1.00000
  Pb2 Pb 0.50000 0.50000 0.29604 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
  Pb4 Pb 0.00000 0.50000 0.50000 1.00000
  Pb5 Pb 0.50000 0.00000 0.00000 1.00000
  Pb6 Pb 0.50000 0.00000 0.50000 1.00000
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