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Rb2Ce(SnO3)2

Alexandria ALEX

Alex-ID: agm004576802 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Ce(SnO3)2
Alex-ID
agm004576802
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.54
ų
Cell a
6.4147
Å
Cell b
6.2980
Å
Cell c
7.5063
Å
α angle
116.72
°
β angle
90.00
°
γ angle
120.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ce(SnO3)2
Rb
2.00 · 18.2%
Ce
1.00 · 9.1%
Sn
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0927
eV/atom
Formation energy
-2.3452
eV/atom
Corrected total energy
-71.4208
eV
Raw total energy
-67.2071
eV

Electronic Structure

Indirect band gap
1.6103
eV
Direct band gap
1.6130
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

Rb(SnO2)4 Rb2SnO3 CeO2 Rb2Sn2O3

Computed at

2022-06-24 19:05:55.137068

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: agm004576802).

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 agm004576802
data_agm004576802
_cell_length_a     6.41470
_cell_length_b     6.29802
_cell_length_c     7.50629
_cell_angle_alpha  116.71687
_cell_angle_beta   90.00000
_cell_angle_gamma  120.61479
_cell_volume       222.54058
_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 0.70583 0.41167 0.17767 1.00000
  Rb2 Rb 0.29417 0.58833 0.82233 1.00000
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.95029 0.90059 0.78446 1.00000
  Sn2 Sn 0.04971 0.09941 0.21554 1.00000
  O1 O 0.73690 0.47379 0.60508 1.00000
  O2 O 0.21473 0.92443 0.26004 1.00000
  O3 O 0.29030 0.07557 0.73996 1.00000
  O4 O 0.78527 0.07557 0.73996 1.00000
  O5 O 0.70970 0.92443 0.26004 1.00000
  O6 O 0.26310 0.52621 0.39492 1.00000
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