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Sr(SO3)2

Alexandria ALEX

Alex-ID: agm005257910 · Space group: P-1 (#2)

Basic Information

Formula
Sr(SO3)2
Alex-ID
agm005257910
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
337.18
ų
Cell a
5.2614
Å
Cell b
8.5622
Å
Cell c
10.5908
Å
α angle
47.98
°
β angle
75.25
°
γ angle
72.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(SO3)2
Sr
2.00 · 11.1%
S
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.9249
eV/atom
Formation energy
-1.5343
eV/atom
Corrected total energy
-107.0052
eV
Raw total energy
-95.9239
eV

Electronic Structure

Indirect band gap
0.3209
eV
Direct band gap
0.3312
eV
DOS at Fermi level
1.3603
Total magnetisation
4.0335
μB

Additional Information

Prototype ID

AB2C6_6047_spg2

Decomposition

SO2 SrSO4

Computed at

2024-10-10 00:03:34

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: agm005257910).

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 agm005257910
data_agm005257910
_cell_length_a     5.26139
_cell_length_b     8.56221
_cell_length_c     10.59075
_cell_angle_alpha  47.97776
_cell_angle_beta   75.24679
_cell_angle_gamma  72.57557
_cell_volume       337.17933
_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
  Sr1 Sr 0.92279 0.73335 0.04247 1.00000
  Sr2 Sr 0.07721 0.26665 0.95753 1.00000
  S1 S 0.60151 0.90216 0.28617 1.00000
  S2 S 0.39849 0.09784 0.71383 1.00000
  S3 S 0.68997 0.53544 0.45088 1.00000
  S4 S 0.31003 0.46456 0.54912 1.00000
  O1 O 0.18723 0.60984 0.86773 1.00000
  O2 O 0.81277 0.39016 0.13227 1.00000
  O3 O 0.16942 0.05766 0.84813 1.00000
  O4 O 0.83058 0.94234 0.15187 1.00000
  O5 O 0.34260 0.97312 0.21420 1.00000
  O6 O 0.65740 0.02688 0.78580 1.00000
  O7 O 0.45893 0.59303 0.82876 1.00000
  O8 O 0.54107 0.40697 0.17124 1.00000
  O9 O 0.42753 0.60040 0.12833 1.00000
  O10 O 0.57247 0.39960 0.87167 1.00000
  O11 O 0.92015 0.94815 0.51549 1.00000
  O12 O 0.07985 0.05185 0.48451 1.00000
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