Ba(SO3)3

Alexandria ALEX

Alex-ID: agm006013201 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

Ba(SO3)3

Alex-ID

agm006013201

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

462.06

Å³

Cell a

8.0584

Cell b

7.9349

Cell c

7.7211

α angle

90.00

β angle

90.00

γ angle

110.63

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba(SO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0099

eV/atom

Formation energy

-2.2633

eV/atom

Corrected total energy

-176.7035

Raw total energy

-160.0815

Electronic Structure

Indirect band gap

2.5694

Direct band gap

2.5730

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9_410_spg4

Decomposition

BaS3O10 SO2 BaSO4

Computed at

2023-08-10 11:17:30.824175

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: agm006013201).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006013201
data_agm006013201
_cell_length_a     8.05837
_cell_length_b     7.93491
_cell_length_c     7.72109
_cell_angle_alpha  89.99886
_cell_angle_beta   90.00216
_cell_angle_gamma  110.62710
_cell_volume       462.05546
_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
  Ba1 Ba 0.72456 0.81059 0.97359 1.00000
  Ba2 Ba 0.27544 0.18940 0.47359 1.00000
  S1 S 0.23920 0.84234 0.05844 1.00000
  S2 S 0.76080 0.15767 0.55845 1.00000
  S3 S 0.79101 0.32415 0.01255 1.00000
  S4 S 0.20899 0.67582 0.51256 1.00000
  S5 S 0.21786 0.19314 0.98031 1.00000
  S6 S 0.78214 0.80687 0.48032 1.00000
  O1 O 0.30356 0.03266 0.94474 1.00000
  O2 O 0.69643 0.96735 0.44476 1.00000
  O3 O 0.02848 0.09851 0.00873 1.00000
  O4 O 0.97152 0.90149 0.50872 1.00000
  O5 O 0.26344 0.29129 0.81785 1.00000
  O6 O 0.73653 0.70872 0.31786 1.00000
  O7 O 0.30806 0.29247 0.13218 1.00000
  O8 O 0.69196 0.70754 0.63218 1.00000
  O9 O 0.30522 0.55688 0.46992 1.00000
  O10 O 0.69477 0.44309 0.96991 1.00000
  O11 O 0.62779 0.23305 0.50768 1.00000
  O12 O 0.37221 0.76696 0.00767 1.00000
  O13 O 0.31019 0.84064 0.60236 1.00000
  O14 O 0.68982 0.15934 0.10235 1.00000
  O15 O 0.94007 0.26075 0.50106 1.00000
  O16 O 0.05993 0.73926 0.00106 1.00000
  O17 O 0.25082 0.89902 0.24058 1.00000
  O18 O 0.74919 0.10099 0.74058 1.00000

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