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Rb2Sn(GeO3)2

Alexandria ALEX

Alex-ID: agm004569698 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb2Sn(GeO3)2
Alex-ID
agm004569698
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
177.51
ų
Cell a
5.8790
Å
Cell b
5.8790
Å
Cell c
6.8331
Å
α angle
64.52
°
β angle
64.52
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Sn(GeO3)2
Rb
2.00 · 18.2%
Sn
1.00 · 9.1%
Ge
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
-1.9725
eV/atom
Corrected total energy
-66.6198
eV
Raw total energy
-62.4061
eV

Electronic Structure

Indirect band gap
0.9201
eV
Direct band gap
1.2450
eV
DOS at Fermi level
-0.0358
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Rb2Sn2Ge2O7 Rb2Ge2O5

Computed at

2022-06-24 13:36:34.051898

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: agm004569698).

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 agm004569698
data_agm004569698
_cell_length_a     5.87898
_cell_length_b     5.87898
_cell_length_c     6.83306
_cell_angle_alpha  64.52059
_cell_angle_beta   64.52059
_cell_angle_gamma  60.00000
_cell_volume       177.50914
_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 0.78054 0.78054 0.65839 1.00000
  Rb2 Rb 0.21946 0.21946 0.34161 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.43007 0.43007 0.70979 1.00000
  Ge2 Ge 0.56993 0.56993 0.29021 1.00000
  O1 O 0.76469 0.76469 0.21356 1.00000
  O2 O 0.25707 0.76469 0.21356 1.00000
  O3 O 0.76469 0.25707 0.21356 1.00000
  O4 O 0.23531 0.74293 0.78644 1.00000
  O5 O 0.74293 0.23531 0.78644 1.00000
  O6 O 0.23531 0.23531 0.78644 1.00000
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