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Bi(SO4)3

Alexandria ALEX

Alex-ID: agm005846641 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
Bi(SO4)3
Alex-ID
agm005846641
Elements
3
Sites
32
Space group
R3c (#161)
Crystal system
trigonal
Volume
542.58
ų
Cell a
8.6018
Å
Cell b
8.6018
Å
Cell c
9.8165
Å
α angle
64.02
°
β angle
64.02
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi(SO4)3
Bi
2.00 · 6.3%
S
6.00 · 18.8%
O
24.00 · 75.0%

Energy & Stability

Energy above hull
0.1602
eV/atom
Formation energy
-1.6187
eV/atom
Corrected total energy
-203.3214
eV
Raw total energy
-182.4856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.7445
Total magnetisation
6.0206
μB

Additional Information

Prototype ID

AB3C12_134_spg161

Decomposition

Bi2(S2O7)3 Bi2(SO4)3 SO12

Computed at

2023-07-23 16:32:32.423145

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: agm005846641).

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 agm005846641
data_agm005846641
_cell_length_a     8.60176
_cell_length_b     8.60176
_cell_length_c     9.81645
_cell_angle_alpha  64.01540
_cell_angle_beta   64.01540
_cell_angle_gamma  60.00000
_cell_volume       542.57849
_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 0.05651 0.05651 0.83047 1.00000
  Bi2 Bi 0.55651 0.55651 0.33047 1.00000
  S1 S 0.69779 0.33740 0.00024 1.00000
  S2 S 0.19779 0.46457 0.50024 1.00000
  S3 S 0.83740 0.19779 0.50024 1.00000
  S4 S 0.33740 0.96457 0.00024 1.00000
  S5 S 0.96457 0.69779 0.00024 1.00000
  S6 S 0.46457 0.83740 0.50024 1.00000
  O1 O 0.13018 0.07904 0.02937 1.00000
  O2 O 0.20081 0.29363 0.63461 1.00000
  O3 O 0.93982 0.01059 0.47629 1.00000
  O4 O 0.83760 0.39888 0.85350 1.00000
  O5 O 0.33760 0.41002 0.35350 1.00000
  O6 O 0.43982 0.07330 0.97629 1.00000
  O7 O 0.70081 0.37094 0.13461 1.00000
  O8 O 0.01059 0.57330 0.47629 1.00000
  O9 O 0.63018 0.26140 0.52937 1.00000
  O10 O 0.87094 0.20081 0.63461 1.00000
  O11 O 0.89888 0.33760 0.35350 1.00000
  O12 O 0.26140 0.57904 0.52937 1.00000
  O13 O 0.07330 0.51059 0.97629 1.00000
  O14 O 0.76140 0.13018 0.02937 1.00000
  O15 O 0.39888 0.91002 0.85350 1.00000
  O16 O 0.37094 0.79363 0.13461 1.00000
  O17 O 0.79363 0.70081 0.13461 1.00000
  O18 O 0.51059 0.43982 0.97629 1.00000
  O19 O 0.57904 0.63018 0.52937 1.00000
  O20 O 0.91002 0.83760 0.85350 1.00000
  O21 O 0.41002 0.89888 0.35350 1.00000
  O22 O 0.07904 0.76140 0.02937 1.00000
  O23 O 0.29363 0.87094 0.63461 1.00000
  O24 O 0.57330 0.93982 0.47629 1.00000
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