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Na4S2O5

Alexandria ALEX

Alex-ID: agm005508473 · Space group: P1 (#1)

Basic Information

Formula
Na4S2O5
Alex-ID
agm005508473
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
165.88
ų
Cell a
4.7524
Å
Cell b
5.3850
Å
Cell c
7.2440
Å
α angle
90.07
°
β angle
91.17
°
γ angle
116.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4S2O5
Na
4.00 · 36.4%
S
2.00 · 18.2%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1897
eV/atom
Formation energy
-1.9099
eV/atom
Corrected total energy
-59.3311
eV
Raw total energy
-54.4928
eV

Electronic Structure

Indirect band gap
1.9254
eV
Direct band gap
1.9338
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_132_spg1

Decomposition

Na2S Na2SO4

Computed at

2023-03-15 11:50:28.893899

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: agm005508473).

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 agm005508473
data_agm005508473
_cell_length_a     4.75245
_cell_length_b     5.38498
_cell_length_c     7.24398
_cell_angle_alpha  90.07085
_cell_angle_beta   91.17287
_cell_angle_gamma  116.49125
_cell_volume       165.87592
_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 0.62762 0.29524 0.23590 1.00000
  Na2 Na 0.98655 0.01941 0.99581 1.00000
  Na3 Na 0.95951 0.99679 0.50205 1.00000
  Na4 Na 0.31352 0.70242 0.74591 1.00000
  S1 S 0.62223 0.34166 0.72830 1.00000
  S2 S 0.33602 0.68489 0.24807 1.00000
  O1 O 0.55859 0.17025 0.91995 1.00000
  O2 O 0.80103 0.67403 0.77045 1.00000
  O3 O 0.33879 0.83364 0.43114 1.00000
  O4 O 0.15477 0.36739 0.27922 1.00000
  O5 O 0.68136 0.74128 0.22920 1.00000
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