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Zn(BiO2)2

Alexandria ALEX

Alex-ID: agm005291102 · Space group: Cmcm (#63)

Basic Information

Formula
Zn(BiO2)2
Alex-ID
agm005291102
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
227.33
ų
Cell a
6.0018
Å
Cell b
6.0018
Å
Cell c
11.5671
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.94
°

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
0.2793
eV/atom
Formation energy
-1.4061
eV/atom
Corrected total energy
-77.4318
eV
Raw total energy
-71.8135
eV

Electronic Structure

Indirect band gap
0.8988
eV
Direct band gap
1.1518
eV
DOS at Fermi level
-0.0144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

Bi2O3 ZnO

Computed at

2023-05-06 19:31:38.234551

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: agm005291102).

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 agm005291102
data_agm005291102
_cell_length_a     6.00183
_cell_length_b     6.00183
_cell_length_c     11.56707
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.93544
_cell_volume       227.32742
_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 0.58000 0.42000 0.25000 1.00000
  Zn2 Zn 0.42000 0.58000 0.75000 1.00000
  Bi1 Bi 0.13488 0.86512 0.56980 1.00000
  Bi2 Bi 0.86512 0.13488 0.43020 1.00000
  Bi3 Bi 0.13488 0.86512 0.93020 1.00000
  Bi4 Bi 0.86512 0.13488 0.06980 1.00000
  O1 O 0.77178 0.22822 0.89748 1.00000
  O2 O 0.22822 0.77178 0.10252 1.00000
  O3 O 0.22822 0.77178 0.39748 1.00000
  O4 O 0.77178 0.22822 0.60252 1.00000
  O5 O 0.99195 0.00805 0.75000 1.00000
  O6 O 0.00805 0.99195 0.25000 1.00000
  O7 O 0.50000 0.50000 0.50000 1.00000
  O8 O 0.50000 0.50000 0.00000 1.00000
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