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Rb3(SnO2)2

Alexandria ALEX

Alex-ID: agm005651329 · Space group: Imma (#74)

Basic Information

Formula
Rb3(SnO2)2
Alex-ID
agm005651329
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
504.02
ų
Cell a
6.1866
Å
Cell b
8.1118
Å
Cell c
11.2645
Å
α angle
111.10
°
β angle
105.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(SnO2)2
Rb
6.00 · 33.3%
Sn
4.00 · 22.2%
O
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1569
eV/atom
Formation energy
-1.6183
eV/atom
Corrected total energy
-90.6114
eV
Raw total energy
-84.9931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
6.2385
Total magnetisation
1.4100
μB

Additional Information

Prototype ID

A2B3C4_1226_spg74

Decomposition

Rb4SnO4 Rb2SnO3 Rb2Sn2O3

Computed at

2023-06-27 21:46:41.468110

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: agm005651329).

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 agm005651329
data_agm005651329
_cell_length_a     6.18661
_cell_length_b     8.11178
_cell_length_c     11.26450
_cell_angle_alpha  111.10385
_cell_angle_beta   105.93856
_cell_angle_gamma  90.00001
_cell_volume       504.02333
_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 0.12274 0.52730 0.24547 1.00000
  Rb2 Rb 0.37726 0.78183 0.75453 1.00000
  Rb3 Rb 0.87726 0.47270 0.75453 1.00000
  Rb4 Rb 0.62274 0.21817 0.24547 1.00000
  Rb5 Rb 0.75000 0.86024 0.50000 1.00000
  Rb6 Rb 0.25000 0.13976 0.50000 1.00000
  Sn1 Sn 0.42535 0.30857 0.85069 1.00000
  Sn2 Sn 0.07465 0.95787 0.14931 1.00000
  Sn3 Sn 0.57465 0.69143 0.14931 1.00000
  Sn4 Sn 0.92535 0.04213 0.85069 1.00000
  O1 O 0.63589 0.56110 0.27179 1.00000
  O2 O 0.86411 0.78931 0.72821 1.00000
  O3 O 0.36411 0.43890 0.72821 1.00000
  O4 O 0.13589 0.21069 0.27179 1.00000
  O5 O 0.13047 0.13047 0.76093 1.00000
  O6 O 0.36953 0.86953 0.23907 1.00000
  O7 O 0.86953 0.86953 0.23907 1.00000
  O8 O 0.63047 0.13047 0.76093 1.00000
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