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NaSnO3

Alexandria ALEX

Alex-ID: agm003708917 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
NaSnO3
Alex-ID
agm003708917
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
291.79
ų
Cell a
5.5474
Å
Cell b
7.2794
Å
Cell c
7.2794
Å
α angle
96.54
°
β angle
91.57
°
γ angle
91.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSnO3
Na
4.00 · 20.0%
Sn
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1415
eV/atom
Formation energy
-1.7990
eV/atom
Corrected total energy
-116.7656
eV
Raw total energy
-108.3381
eV

Electronic Structure

Indirect band gap
1.3668
eV
Direct band gap
1.3668
eV
DOS at Fermi level
-0.0024
Total magnetisation
0.1296
μB

Additional Information

Prototype ID

ABC3_1813_spg15

Decomposition

SnO2 Na2SnO3 NaO4

Computed at

2022-04-16 10:30:16.604893

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: agm003708917).

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 agm003708917
data_agm003708917
_cell_length_a     5.54735
_cell_length_b     7.27939
_cell_length_c     7.27939
_cell_angle_alpha  96.53870
_cell_angle_beta   91.56579
_cell_angle_gamma  91.56579
_cell_volume       291.79304
_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
  Na1 Na 0.90454 0.40623 0.22721 1.00000
  Na2 Na 0.40454 0.22721 0.40623 1.00000
  Na3 Na 0.59546 0.77279 0.59377 1.00000
  Na4 Na 0.09546 0.59377 0.77279 1.00000
  Sn1 Sn 0.25000 0.77995 0.22005 1.00000
  Sn2 Sn 0.25000 0.08031 0.91969 1.00000
  Sn3 Sn 0.75000 0.22005 0.77995 1.00000
  Sn4 Sn 0.75000 0.91969 0.08031 1.00000
  O1 O 0.59276 0.18498 0.04519 1.00000
  O2 O 0.09276 0.04519 0.18498 1.00000
  O3 O 0.90724 0.95481 0.81502 1.00000
  O4 O 0.40724 0.81502 0.95481 1.00000
  O5 O 0.80651 0.32609 0.52721 1.00000
  O6 O 0.30651 0.52721 0.32609 1.00000
  O7 O 0.69349 0.47279 0.67391 1.00000
  O8 O 0.19349 0.67391 0.47279 1.00000
  O9 O 0.93330 0.68298 0.09264 1.00000
  O10 O 0.43330 0.09264 0.68298 1.00000
  O11 O 0.56670 0.90736 0.31702 1.00000
  O12 O 0.06670 0.31702 0.90736 1.00000
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