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LiBi2(SO4)3

Alexandria ALEX

Alex-ID: agm006220344 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
LiBi2(SO4)3
Alex-ID
agm006220344
Elements
4
Sites
36
Space group
R-3c (#167)
Crystal system
trigonal
Volume
545.38
ų
Cell a
8.8810
Å
Cell b
8.8810
Å
Cell c
8.8810
Å
α angle
64.61
°
β angle
64.61
°
γ angle
64.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBi2(SO4)3
S
6.00 · 16.7%
Bi
4.00 · 11.1%
O
24.00 · 66.7%
Li
2.00 · 5.6%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
-1.9448
eV/atom
Corrected total energy
-233.1276
eV
Raw total energy
-212.2919
eV

Electronic Structure

Indirect band gap
0.5662
eV
Direct band gap
0.6098
eV
DOS at Fermi level
-0.6156
Total magnetisation
2.0033
μB

Additional Information

Prototype ID

AB2C3D12_34_spg9

Decomposition

Bi2(SO4)3 Li2SO4 Bi6S2O15 Bi2S3

Computed at

2024-01-29 07:42:43

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: agm006220344).

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 agm006220344
data_agm006220344
_cell_length_a     8.88102
_cell_length_b     8.88102
_cell_length_c     8.88102
_cell_angle_alpha  64.61456
_cell_angle_beta   64.61456
_cell_angle_gamma  64.61456
_cell_volume       545.38455
_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
  S1 S 0.75000 0.08372 0.41628 1.00000
  S2 S 0.91628 0.58372 0.25000 1.00000
  S3 S 0.58372 0.25000 0.91628 1.00000
  S4 S 0.41628 0.75000 0.08372 1.00000
  S5 S 0.08372 0.41628 0.75000 1.00000
  S6 S 0.25000 0.91628 0.58372 1.00000
  Bi1 Bi 0.33355 0.33355 0.33355 1.00000
  Bi2 Bi 0.16645 0.16645 0.16645 1.00000
  Bi3 Bi 0.66645 0.66645 0.66645 1.00000
  Bi4 Bi 0.83355 0.83355 0.83355 1.00000
  O1 O 0.89523 0.09519 0.24812 1.00000
  O2 O 0.75188 0.10477 0.90481 1.00000
  O3 O 0.93900 0.44761 0.68673 1.00000
  O4 O 0.05239 0.56100 0.81327 1.00000
  O5 O 0.60477 0.25188 0.40481 1.00000
  O6 O 0.74812 0.59519 0.39523 1.00000
  O7 O 0.90481 0.75188 0.10477 1.00000
  O8 O 0.18673 0.94761 0.43900 1.00000
  O9 O 0.55239 0.31327 0.06100 1.00000
  O10 O 0.31327 0.06100 0.55239 1.00000
  O11 O 0.43900 0.18673 0.94761 1.00000
  O12 O 0.59519 0.39523 0.74812 1.00000
  O13 O 0.40481 0.60477 0.25188 1.00000
  O14 O 0.68673 0.93900 0.44761 1.00000
  O15 O 0.56100 0.81327 0.05239 1.00000
  O16 O 0.81327 0.05239 0.56100 1.00000
  O17 O 0.44761 0.68673 0.93900 1.00000
  O18 O 0.09519 0.24812 0.89523 1.00000
  O19 O 0.25188 0.40481 0.60477 1.00000
  O20 O 0.39523 0.74812 0.59519 1.00000
  O21 O 0.06100 0.55239 0.31327 1.00000
  O22 O 0.94761 0.43900 0.18673 1.00000
  O23 O 0.24812 0.89523 0.09519 1.00000
  O24 O 0.10477 0.90481 0.75188 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
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