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Zn(BiO2)2

Alexandria ALEX

Alex-ID: agm005285782 · Space group: Imma (#74)

Basic Information

Formula
Zn(BiO2)2
Alex-ID
agm005285782
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
222.21
ų
Cell a
6.8152
Å
Cell b
6.8152
Å
Cell c
6.8152
Å
α angle
123.27
°
β angle
117.23
°
γ angle
89.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(BiO2)2
Zn
2.00 · 14.3%
Bi
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1535
eV/atom
Formation energy
-1.5319
eV/atom
Corrected total energy
-79.1927
eV
Raw total energy
-73.5744
eV

Electronic Structure

Indirect band gap
1.4437
eV
Direct band gap
1.8573
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Bi2O3 ZnO

Computed at

2023-05-06 19:40:16.746173

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: agm005285782).

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 agm005285782
data_agm005285782
_cell_length_a     6.81520
_cell_length_b     6.81520
_cell_length_c     6.81520
_cell_angle_alpha  123.26615
_cell_angle_beta   117.22589
_cell_angle_gamma  89.65457
_cell_volume       222.21414
_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 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.60351 0.85351 0.75000 1.00000
  Bi2 Bi 0.39649 0.14649 0.25000 1.00000
  Bi3 Bi 0.00000 0.50000 0.50000 1.00000
  Bi4 Bi 0.50000 0.50000 0.00000 1.00000
  O1 O 0.80721 0.25689 0.55032 1.00000
  O2 O 0.24861 0.74543 0.99682 1.00000
  O3 O 0.20657 0.25689 0.94968 1.00000
  O4 O 0.24861 0.25179 0.50318 1.00000
  O5 O 0.75139 0.74821 0.49682 1.00000
  O6 O 0.75139 0.25457 0.00318 1.00000
  O7 O 0.79343 0.74311 0.05032 1.00000
  O8 O 0.19279 0.74311 0.44968 1.00000
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