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ZnBi6(SO8)2

Alexandria ALEX

Alex-ID: agm008917586 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
ZnBi6(SO8)2
Alex-ID
agm008917586
Elements
4
Sites
25
Space group
C2 (#5)
Crystal system
monoclinic
Volume
379.30
ų
Cell a
8.3210
Å
Cell b
8.3210
Å
Cell c
11.3759
Å
α angle
51.33
°
β angle
51.33
°
γ angle
40.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnBi6(SO8)2
Zn
1.00 · 4.0%
Bi
6.00 · 24.0%
S
2.00 · 8.0%
O
16.00 · 64.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8741
eV/atom
Corrected total energy
-159.0037
eV
Raw total energy
-146.4401
eV

Electronic Structure

Indirect band gap
2.8548
eV
Direct band gap
2.8548
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D16_1_spg5

Decomposition

ZnBi6(SO8)2

Computed at

2024-10-01 02:09:18.994104

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: agm008917586).

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 agm008917586
data_agm008917586
_cell_length_a     8.32099
_cell_length_b     8.32099
_cell_length_c     11.37593
_cell_angle_alpha  51.33136
_cell_angle_beta   51.33136
_cell_angle_gamma  40.16525
_cell_volume       379.30254
_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
  Zn1 Zn 0.88243 0.11757 0.00000 1.00000
  Bi1 Bi 0.22894 0.46181 0.65034 1.00000
  Bi2 Bi 0.53819 0.77106 0.34966 1.00000
  Bi3 Bi 0.86085 0.09841 0.69089 1.00000
  Bi4 Bi 0.90159 0.13915 0.30911 1.00000
  Bi5 Bi 0.61536 0.70502 0.00755 1.00000
  Bi6 Bi 0.29498 0.38464 0.99245 1.00000
  S1 S 0.47362 0.84060 0.71150 1.00000
  S2 S 0.15940 0.52638 0.28850 1.00000
  O1 O 0.62934 0.37066 0.50000 1.00000
  O2 O 0.14713 0.85287 0.50000 1.00000
  O3 O 0.24253 0.01202 0.81955 1.00000
  O4 O 0.98798 0.75747 0.18045 1.00000
  O5 O 0.68835 0.61582 0.78834 1.00000
  O6 O 0.38418 0.31165 0.21166 1.00000
  O7 O 0.55155 0.99625 0.55914 1.00000
  O8 O 0.00375 0.44845 0.44086 1.00000
  O9 O 0.39968 0.74065 0.69420 1.00000
  O10 O 0.25935 0.60032 0.30580 1.00000
  O11 O 0.71716 0.11980 0.93702 1.00000
  O12 O 0.88020 0.28284 0.06298 1.00000
  O13 O 0.45130 0.22040 0.81579 1.00000
  O14 O 0.77960 0.54870 0.18421 1.00000
  O15 O 0.95152 0.70549 0.82217 1.00000
  O16 O 0.29451 0.04848 0.17783 1.00000
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