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SrSn(BiO3)2

Alexandria ALEX

Alex-ID: agm004949129 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
SrSn(BiO3)2
Alex-ID
agm004949129
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
161.10
ų
Cell a
6.0204
Å
Cell b
6.0214
Å
Cell c
6.2014
Å
α angle
60.92
°
β angle
60.94
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSn(BiO3)2
Sr
1.00 · 10.0%
Sn
1.00 · 10.0%
Bi
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-2.0993
eV/atom
Corrected total energy
-64.1966
eV
Raw total energy
-59.9829
eV

Electronic Structure

Indirect band gap
2.7941
eV
Direct band gap
2.9560
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Sr(BiO2)2 Sr2Sn3O8 Bi2O3

Computed at

2022-07-31 09:07:36.206413

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: agm004949129).

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 agm004949129
data_agm004949129
_cell_length_a     6.02044
_cell_length_b     6.02135
_cell_length_c     6.20140
_cell_angle_alpha  60.91659
_cell_angle_beta   60.93768
_cell_angle_gamma  59.95288
_cell_volume       161.09566
_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
  Sr1 Sr 0.80113 0.80152 0.59596 1.00000
  Sn1 Sn 0.31578 0.31567 0.05263 1.00000
  Bi1 Bi 0.52279 0.52339 0.43102 1.00000
  Bi2 Bi 0.02041 0.02071 0.93796 1.00000
  O1 O 0.58888 0.19722 0.23760 1.00000
  O2 O 0.19742 0.97597 0.23807 1.00000
  O3 O 0.97625 0.58895 0.23766 1.00000
  O4 O 0.40793 0.67696 0.76117 1.00000
  O5 O 0.67727 0.15326 0.76172 1.00000
  O6 O 0.15375 0.40793 0.76141 1.00000
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