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Na2S2O7

Alexandria ALEX

Alex-ID: agm003317697 · Space group: C2/m (#12)

Basic Information

Formula
Na2S2O7
Alex-ID
agm003317697
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.16
ų
Cell a
4.7365
Å
Cell b
5.7927
Å
Cell c
5.7927
Å
α angle
105.63
°
β angle
96.71
°
γ angle
96.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2S2O7
Na
2.00 · 18.2%
S
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-2.1346
eV/atom
Corrected total energy
-69.0813
eV
Raw total energy
-62.8383
eV

Electronic Structure

Indirect band gap
4.7824
eV
Direct band gap
5.0607
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_1_spg12

Decomposition

Na2S2O7

Computed at

2022-01-22 11:43:29.026176

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: agm003317697).

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 agm003317697
data_agm003317697
_cell_length_a     4.73648
_cell_length_b     5.79268
_cell_length_c     5.79268
_cell_angle_alpha  105.63307
_cell_angle_beta   96.71165
_cell_angle_gamma  96.71165
_cell_volume       150.16471
_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 0.50000 0.30881 0.69119 1.00000
  Na2 Na 0.50000 0.69119 0.30881 1.00000
  S1 S 0.91467 0.21315 0.21315 1.00000
  S2 S 0.08533 0.78685 0.78685 1.00000
  O1 O 0.25142 0.91465 0.64940 1.00000
  O2 O 0.74858 0.35060 0.08535 1.00000
  O3 O 0.74858 0.08535 0.35060 1.00000
  O4 O 0.25142 0.64940 0.91465 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
  O6 O 0.80951 0.65202 0.65202 1.00000
  O7 O 0.19049 0.34798 0.34798 1.00000
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