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HEAS Data Platform · Materials Science Database

Bi2(SO4)3

Alexandria ALEX

Alex-ID: agm003242452 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Bi2(SO4)3
Alex-ID
agm003242452
Elements
3
Sites
34
Space group
R-3c (#167)
Crystal system
trigonal
Volume
607.47
ų
Cell a
9.6080
Å
Cell b
9.6080
Å
Cell c
9.6080
Å
α angle
58.63
°
β angle
58.63
°
γ angle
58.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2(SO4)3
Bi
4.00 · 11.8%
S
6.00 · 17.6%
O
24.00 · 70.6%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-1.9748
eV/atom
Corrected total energy
-226.4295
eV
Raw total energy
-205.5938
eV

Electronic Structure

Indirect band gap
3.8739
eV
Direct band gap
3.8739
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C12_5_spg155

Decomposition

Bi2(SO4)3

Computed at

2021-12-26 18:16:24.007666

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: agm003242452).

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 agm003242452
data_agm003242452
_cell_length_a     9.60795
_cell_length_b     9.60795
_cell_length_c     9.60796
_cell_angle_alpha  58.62686
_cell_angle_beta   58.62686
_cell_angle_gamma  58.62686
_cell_volume       607.47319
_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 0.35746 0.35746 0.35746 1.00000
  Bi2 Bi 0.14254 0.14254 0.14254 1.00000
  Bi3 Bi 0.64254 0.64254 0.64254 1.00000
  Bi4 Bi 0.85746 0.85746 0.85746 1.00000
  S1 S 0.75000 0.04703 0.45297 1.00000
  S2 S 0.95297 0.54703 0.25000 1.00000
  S3 S 0.54703 0.25000 0.95297 1.00000
  S4 S 0.45297 0.75000 0.04703 1.00000
  S5 S 0.04703 0.45297 0.75000 1.00000
  S6 S 0.25000 0.95297 0.54703 1.00000
  O1 O 0.89825 0.06291 0.28542 1.00000
  O2 O 0.71458 0.10175 0.93709 1.00000
  O3 O 0.90628 0.48951 0.69947 1.00000
  O4 O 0.01049 0.59372 0.80053 1.00000
  O5 O 0.60175 0.21458 0.43709 1.00000
  O6 O 0.78542 0.56291 0.39825 1.00000
  O7 O 0.93709 0.71458 0.10175 1.00000
  O8 O 0.19947 0.98951 0.40628 1.00000
  O9 O 0.51049 0.30053 0.09372 1.00000
  O10 O 0.30053 0.09372 0.51049 1.00000
  O11 O 0.40628 0.19947 0.98951 1.00000
  O12 O 0.56291 0.39825 0.78542 1.00000
  O13 O 0.43709 0.60175 0.21458 1.00000
  O14 O 0.69947 0.90628 0.48951 1.00000
  O15 O 0.59372 0.80053 0.01049 1.00000
  O16 O 0.80053 0.01049 0.59372 1.00000
  O17 O 0.48951 0.69947 0.90628 1.00000
  O18 O 0.06291 0.28542 0.89825 1.00000
  O19 O 0.21458 0.43709 0.60175 1.00000
  O20 O 0.39825 0.78542 0.56291 1.00000
  O21 O 0.09372 0.51049 0.30053 1.00000
  O22 O 0.98951 0.40628 0.19947 1.00000
  O23 O 0.28542 0.89825 0.06291 1.00000
  O24 O 0.10175 0.93709 0.71458 1.00000
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