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Na2SO2

Alexandria ALEX

Alex-ID: agm005233933 · Space group: Fddd (#70)

Basic Information

Formula
Na2SO2
Alex-ID
agm005233933
Elements
3
Sites
20
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
423.65
ų
Cell a
9.7797
Å
Cell b
8.5290
Å
Cell c
7.9112
Å
α angle
72.90
°
β angle
56.46
°
γ angle
50.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SO2
Na
8.00 · 40.0%
S
4.00 · 20.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.7626
eV/atom
Formation energy
-1.2398
eV/atom
Corrected total energy
-91.5232
eV
Raw total energy
-83.2511
eV

Electronic Structure

Indirect band gap
0.1355
eV
Direct band gap
0.1386
eV
DOS at Fermi level
3.5959
Total magnetisation
7.9848
μB

Additional Information

Prototype ID

AB2C2_3959_spg70

Decomposition

Na2S Na2SO4

Computed at

2023-05-08 08:30:15.519008

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: agm005233933).

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 agm005233933
data_agm005233933
_cell_length_a     9.77968
_cell_length_b     8.52903
_cell_length_c     7.91119
_cell_angle_alpha  72.89618
_cell_angle_beta   56.46485
_cell_angle_gamma  50.63897
_cell_volume       423.64976
_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 0.20172 0.42433 0.49781 1.00000
  Na2 Na 0.42433 0.20172 0.87615 1.00000
  Na3 Na 0.49781 0.87615 0.20172 1.00000
  Na4 Na 0.04828 0.82567 0.75219 1.00000
  Na5 Na 0.87615 0.49781 0.42433 1.00000
  Na6 Na 0.82567 0.04828 0.37385 1.00000
  Na7 Na 0.75219 0.37385 0.04828 1.00000
  Na8 Na 0.37385 0.75219 0.82567 1.00000
  S1 S 0.12500 0.62500 0.12500 1.00000
  S2 S 0.62500 0.12500 0.12500 1.00000
  S3 S 0.12500 0.12500 0.12500 1.00000
  S4 S 0.12500 0.12500 0.62500 1.00000
  O1 O 0.25758 0.54859 0.87107 1.00000
  O2 O 0.54859 0.25758 0.32275 1.00000
  O3 O 0.87107 0.32275 0.25758 1.00000
  O4 O 0.99242 0.70141 0.37893 1.00000
  O5 O 0.32275 0.87107 0.54859 1.00000
  O6 O 0.70141 0.99242 0.92725 1.00000
  O7 O 0.37893 0.92725 0.99242 1.00000
  O8 O 0.92725 0.37893 0.70141 1.00000
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