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SO2

Alexandria ALEX

Alex-ID: agm002115359 · Space group: P2_1 (#4)

Basic Information

Formula
SO2
Alex-ID
agm002115359
Elements
2
Sites
6
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
131.48
ų
Cell a
4.2438
Å
Cell b
4.6713
Å
Cell c
6.7272
Å
α angle
90.01
°
β angle
80.37
°
γ angle
89.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SO2
S
2.00 · 33.3%
O
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-1.7397
eV/atom
Corrected total energy
-38.5257
eV
Raw total energy
-34.3896
eV

Electronic Structure

Indirect band gap
2.7965
eV
Direct band gap
3.1489
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1684_spg4

Decomposition

SO2

Computed at

2021-11-12 12:00:14.264846

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: agm002115359).

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 agm002115359
data_agm002115359
_cell_length_a     4.24378
_cell_length_b     4.67129
_cell_length_c     6.72720
_cell_angle_alpha  90.00841
_cell_angle_beta   80.37265
_cell_angle_gamma  89.73584
_cell_volume       131.47981
_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
  S1 S 0.50896 0.80960 0.05633 1.00000
  S2 S 0.78196 0.31017 0.52364 1.00000
  O1 O 0.45245 0.07181 0.17293 1.00000
  O2 O 0.83660 0.57152 0.40646 1.00000
  O3 O 0.81343 0.77973 0.92286 1.00000
  O4 O 0.47758 0.28176 0.65702 1.00000
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