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H2S2O7

Alexandria ALEX

Alex-ID: agm007256276 · Space group: P-1 (#2)

Basic Information

Formula
H2S2O7
Alex-ID
agm007256276
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
159.34
ų
Cell a
5.4031
Å
Cell b
5.3261
Å
Cell c
6.2975
Å
α angle
102.17
°
β angle
104.84
°
γ angle
106.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2S2O7
H
2.00 · 18.2%
S
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
-1.6520
eV/atom
Corrected total energy
-67.6133
eV
Raw total energy
-61.3704
eV

Electronic Structure

Indirect band gap
5.0108
eV
Direct band gap
5.0108
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_679_spg12

Decomposition

H2SO4 SO3

Computed at

2025-01-31 17:58:20

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: agm007256276).

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 agm007256276
data_agm007256276
_cell_length_a     5.40309
_cell_length_b     5.32614
_cell_length_c     6.29745
_cell_angle_alpha  102.16755
_cell_angle_beta   104.84172
_cell_angle_gamma  106.98593
_cell_volume       159.34186
_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
  H1 H 0.43692 0.12778 0.83507 1.00000
  H2 H 0.56308 0.87222 0.16493 1.00000
  S1 S 0.08386 0.80412 0.82175 1.00000
  S2 S 0.91614 0.19588 0.17825 1.00000
  O1 O 0.73264 0.29403 0.03672 1.00000
  O2 O 0.24318 0.01331 0.72164 1.00000
  O3 O 0.26736 0.70597 0.96328 1.00000
  O4 O 0.75682 0.98669 0.27836 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
  O6 O 0.16253 0.38611 0.35400 1.00000
  O7 O 0.83747 0.61389 0.64600 1.00000
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