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ZnBi2O5

Alexandria ALEX

Alex-ID: agm005287936 · Space group: P1 (#1)

Basic Information

Formula
ZnBi2O5
Alex-ID
agm005287936
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
236.09
ų
Cell a
3.9562
Å
Cell b
5.4486
Å
Cell c
12.2734
Å
α angle
115.10
°
β angle
98.73
°
γ angle
82.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnBi2O5
Zn
2.00 · 12.5%
Bi
4.00 · 25.0%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1001
eV/atom
Formation energy
-1.4521
eV/atom
Corrected total energy
-90.8963
eV
Raw total energy
-83.8734
eV

Electronic Structure

Indirect band gap
0.6741
eV
Direct band gap
0.9575
eV
DOS at Fermi level
-0.1598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_774_spg1

Decomposition

BiO2 ZnO

Computed at

2023-05-07 12:10:01.539536

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: agm005287936).

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 agm005287936
data_agm005287936
_cell_length_a     3.95620
_cell_length_b     5.44858
_cell_length_c     12.27337
_cell_angle_alpha  115.09554
_cell_angle_beta   98.73112
_cell_angle_gamma  82.28483
_cell_volume       236.08789
_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 0.12470 0.86164 0.73357 1.00000
  Zn2 Zn 0.12467 0.86164 0.23356 1.00000
  Bi1 Bi 0.95677 0.55278 0.87388 1.00000
  Bi2 Bi 0.62629 0.29890 0.06133 1.00000
  Bi3 Bi 0.95676 0.55281 0.37388 1.00000
  Bi4 Bi 0.62629 0.29888 0.56132 1.00000
  O1 O 0.01237 0.19828 0.21187 1.00000
  O2 O 0.61618 0.67245 0.73366 1.00000
  O3 O 0.09169 0.94467 0.91812 1.00000
  O4 O 0.05340 0.54111 0.05731 1.00000
  O5 O 0.05340 0.54111 0.55731 1.00000
  O6 O 0.50432 0.42874 0.40286 1.00000
  O7 O 0.01237 0.19825 0.71187 1.00000
  O8 O 0.09170 0.94470 0.41812 1.00000
  O9 O 0.61619 0.67248 0.23365 1.00000
  O10 O 0.50430 0.42871 0.90286 1.00000
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