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Na4Sn3O8

Alexandria ALEX

Alex-ID: agm005705073 · Space group: R-3m (#166)

Basic Information

Formula
Na4Sn3O8
Alex-ID
agm005705073
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
210.41
ų
Cell a
6.4314
Å
Cell b
6.4314
Å
Cell c
6.9492
Å
α angle
62.44
°
β angle
62.44
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Sn3O8
Na
4.00 · 26.7%
Sn
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-2.0389
eV/atom
Corrected total energy
-87.5342
eV
Raw total energy
-81.9158
eV

Electronic Structure

Indirect band gap
1.8872
eV
Direct band gap
1.9585
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

SnO2 Na2SnO3

Computed at

2023-06-29 18:23:12.611143

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: agm005705073).

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 agm005705073
data_agm005705073
_cell_length_a     6.43137
_cell_length_b     6.43137
_cell_length_c     6.94922
_cell_angle_alpha  62.43582
_cell_angle_beta   62.43582
_cell_angle_gamma  60.00000
_cell_volume       210.41281
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.35755 0.35755 0.92734 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Na4 Na 0.64245 0.64245 0.07266 1.00000
  Sn1 Sn 0.50000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
  Sn3 Sn 0.00000 0.50000 0.50000 1.00000
  O1 O 0.23099 0.23099 0.30703 1.00000
  O2 O 0.20392 0.74378 0.30852 1.00000
  O3 O 0.74378 0.74378 0.30852 1.00000
  O4 O 0.74378 0.20392 0.30852 1.00000
  O5 O 0.76901 0.76901 0.69297 1.00000
  O6 O 0.79608 0.25622 0.69148 1.00000
  O7 O 0.25622 0.25622 0.69148 1.00000
  O8 O 0.25622 0.79608 0.69148 1.00000
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