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ZnBrO

Alexandria ALEX

Alex-ID: agm002363748 · Space group: P-1 (#2)

Basic Information

Formula
ZnBrO
Alex-ID
agm002363748
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
117.54
ų
Cell a
3.4671
Å
Cell b
3.4681
Å
Cell c
13.1712
Å
α angle
104.79
°
β angle
101.72
°
γ angle
50.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnBrO
Zn
2.00 · 33.3%
O
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2521
eV/atom
Formation energy
-0.9364
eV/atom
Corrected total energy
-21.4368
eV
Raw total energy
-20.0323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
2.8869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_634_spg2

Decomposition

Br ZnO

Computed at

2019-02-05 06:39:36

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: agm002363748).

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 agm002363748
data_agm002363748
_cell_length_a     3.46707
_cell_length_b     3.46806
_cell_length_c     13.17121
_cell_angle_alpha  104.78511
_cell_angle_beta   101.72310
_cell_angle_gamma  50.23616
_cell_volume       117.53657
_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 0.37131 0.92552 0.09994 1.00000
  Zn2 Zn 0.62869 0.07448 0.90006 1.00000
  O1 O 0.32863 0.77960 0.91020 1.00000
  O2 O 0.67137 0.22040 0.08980 1.00000
  Br1 Br 0.56149 0.87677 0.66526 1.00000
  Br2 Br 0.43851 0.12323 0.33474 1.00000
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