Bi(SO3)3

Alexandria ALEX

Alex-ID: agm005996468 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Bi(SO3)3

Alex-ID

agm005996468

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

442.47

Å³

Cell a

7.1624

Cell b

7.8834

Cell c

9.7748

α angle

67.84

β angle

68.51

γ angle

62.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Bi(SO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.1103

eV/atom

Formation energy

-1.7922

eV/atom

Corrected total energy

-168.3723

Raw total energy

-151.7503

Electronic Structure

Indirect band gap

0.8579

Direct band gap

0.8650

DOS at Fermi level

-0.1684

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB3C9_387_spg9

Decomposition

Bi2(SO4)3 SO2

Computed at

2023-08-10 10:51:12.843951

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: agm005996468).

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 agm005996468
data_agm005996468
_cell_length_a     7.16243
_cell_length_b     7.88336
_cell_length_c     9.77480
_cell_angle_alpha  67.84223
_cell_angle_beta   68.50845
_cell_angle_gamma  62.98196
_cell_volume       442.47217
_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
  Bi1 Bi 0.04666 0.47830 0.02405 1.00000
  Bi2 Bi 0.45099 0.97830 0.52405 1.00000
  S1 S 0.81130 0.55016 0.73975 1.00000
  S2 S 0.89879 0.05016 0.23976 1.00000
  S3 S 0.94213 0.99052 0.79090 1.00000
  S4 S 0.27646 0.49051 0.29089 1.00000
  S5 S 0.51858 0.23772 0.71983 1.00000
  S6 S 0.52387 0.73772 0.21983 1.00000
  O1 O 0.35676 0.27291 0.32803 1.00000
  O2 O 0.04229 0.77291 0.82804 1.00000
  O3 O 0.39778 0.29673 0.86249 1.00000
  O4 O 0.44299 0.79673 0.36249 1.00000
  O5 O 0.05989 0.07352 0.64062 1.00000
  O6 O 0.22597 0.57352 0.14061 1.00000
  O7 O 0.76373 0.67280 0.17502 1.00000
  O8 O 0.38846 0.17280 0.67502 1.00000
  O9 O 0.78149 0.00010 0.40909 1.00000
  O10 O 0.80933 0.50009 0.90909 1.00000
  O11 O 0.59620 0.71604 0.71346 1.00000
  O12 O 0.97431 0.21603 0.21346 1.00000
  O13 O 0.50385 0.51993 0.26401 1.00000
  O14 O 0.71220 0.01994 0.76401 1.00000
  O15 O 0.61560 0.36819 0.60125 1.00000
  O16 O 0.41497 0.86818 0.10124 1.00000
  O17 O 0.89041 0.08060 0.90935 1.00000
  O18 O 0.11964 0.58061 0.40935 1.00000

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