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Zn(BrO3)2

Alexandria ALEX

Alex-ID: agm005686069 · Space group: R3 (#146)

Basic Information

Formula
Zn(BrO3)2
Alex-ID
agm005686069
Elements
3
Sites
9
Space group
R3 (#146)
Crystal system
trigonal
Volume
139.19
ų
Cell a
5.1033
Å
Cell b
5.1033
Å
Cell c
6.8386
Å
α angle
68.09
°
β angle
68.09
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(BrO3)2
Zn
1.00 · 11.1%
Br
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0979
eV/atom
Formation energy
-0.5640
eV/atom
Corrected total energy
-39.4491
eV
Raw total energy
-35.2354
eV

Electronic Structure

Indirect band gap
3.4074
eV
Direct band gap
3.5083
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_975_spg146

Decomposition

Br2O BrO4 ZnO

Computed at

2023-07-09 02:56:14.146713

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: agm005686069).

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 agm005686069
data_agm005686069
_cell_length_a     5.10329
_cell_length_b     5.10329
_cell_length_c     6.83861
_cell_angle_alpha  68.09166
_cell_angle_beta   68.09169
_cell_angle_gamma  60.00002
_cell_volume       139.19077
_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 0.66823 0.66823 0.99530 1.00000
  Br1 Br 0.22805 0.22805 0.31585 1.00000
  Br2 Br 0.43885 0.43885 0.68344 1.00000
  O1 O 0.55228 0.29506 0.21743 1.00000
  O2 O 0.29506 0.93523 0.21743 1.00000
  O3 O 0.93523 0.55229 0.21743 1.00000
  O4 O 0.42820 0.70318 0.78340 1.00000
  O5 O 0.70318 0.08523 0.78340 1.00000
  O6 O 0.08523 0.42820 0.78340 1.00000
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