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Sn(SeO3)2

Alexandria ALEX

Alex-ID: agm012776385 · Space group: P2_1/c (#14)

Basic Information

Formula
Sn(SeO3)2
Alex-ID
agm012776385
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
314.69
ų
Cell a
5.3938
Å
Cell b
7.3812
Å
Cell c
9.5107
Å
α angle
90.00
°
β angle
123.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(SeO3)2
Sn
2.00 · 11.1%
Se
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5221
eV/atom
Corrected total energy
-108.8638
eV
Raw total energy
-100.4363
eV

Electronic Structure

Indirect band gap
3.2877
eV
Direct band gap
3.3861
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_479_spg14

Decomposition

Sn(SeO3)2

Computed at

2024-12-23 04:41:08

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: agm012776385).

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 agm012776385
data_agm012776385
_cell_length_a     5.39384
_cell_length_b     7.38120
_cell_length_c     9.51069
_cell_angle_alpha  90.00000
_cell_angle_beta   123.78972
_cell_angle_gamma  90.00000
_cell_volume       314.68970
_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
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.31012 0.17689 0.30067 1.00000
  Se2 Se 0.31012 0.32311 0.80067 1.00000
  Se3 Se 0.68988 0.82311 0.69933 1.00000
  Se4 Se 0.68988 0.67689 0.19933 1.00000
  O1 O 0.28675 0.16646 0.47647 1.00000
  O2 O 0.28675 0.33354 0.97647 1.00000
  O3 O 0.71325 0.83354 0.52353 1.00000
  O4 O 0.71325 0.66646 0.02353 1.00000
  O5 O 0.19513 0.40025 0.24495 1.00000
  O6 O 0.19513 0.09975 0.74495 1.00000
  O7 O 0.80487 0.59975 0.75505 1.00000
  O8 O 0.80487 0.90025 0.25505 1.00000
  O9 O 0.69072 0.21338 0.40457 1.00000
  O10 O 0.69072 0.28662 0.90457 1.00000
  O11 O 0.30928 0.78662 0.59543 1.00000
  O12 O 0.30928 0.71338 0.09543 1.00000
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