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Rb2Ge2PbO6

Alexandria ALEX

Alex-ID: agm004569716 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb2Ge2PbO6
Alex-ID
agm004569716
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
225.47
ų
Cell a
6.2667
Å
Cell b
6.2548
Å
Cell c
7.5212
Å
α angle
113.90
°
β angle
90.00
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ge2PbO6
Rb
2.00 · 18.2%
Ge
2.00 · 18.2%
Pb
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2022
eV/atom
Formation energy
-1.8395
eV/atom
Corrected total energy
-64.8625
eV
Raw total energy
-60.6487
eV

Electronic Structure

Indirect band gap
1.9032
eV
Direct band gap
2.4087
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Rb2Ge2Pb2O7 Rb2Ge2O5

Computed at

2022-06-24 14:43:55.405398

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: agm004569716).

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 agm004569716
data_agm004569716
_cell_length_a     6.26668
_cell_length_b     6.25477
_cell_length_c     7.52117
_cell_angle_alpha  113.89938
_cell_angle_beta   90.00000
_cell_angle_gamma  120.06302
_cell_volume       225.46589
_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 0.70186 0.40371 0.10688 1.00000
  Rb2 Rb 0.29814 0.59629 0.89312 1.00000
  Ge1 Ge 0.91677 0.83354 0.74686 1.00000
  Ge2 Ge 0.08323 0.16646 0.25314 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
  O1 O 0.75794 0.51587 0.74514 1.00000
  O2 O 0.23777 0.00255 0.24604 1.00000
  O3 O 0.23522 0.99745 0.75396 1.00000
  O4 O 0.76223 0.99745 0.75396 1.00000
  O5 O 0.76478 0.00255 0.24604 1.00000
  O6 O 0.24206 0.48413 0.25486 1.00000
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