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ZnBr2

Alexandria ALEX

Alex-ID: agm005459006 · Space group: Cm (#8)

Basic Information

Formula
ZnBr2
Alex-ID
agm005459006
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
199.04
ų
Cell a
6.8382
Å
Cell b
6.8382
Å
Cell c
8.0311
Å
α angle
90.73
°
β angle
90.73
°
γ angle
32.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnBr2
Zn
2.00 · 33.3%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
-0.8148
eV/atom
Corrected total energy
-14.1368
eV
Raw total energy
-14.1368
eV

Electronic Structure

Indirect band gap
2.7983
eV
Direct band gap
2.8293
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_173_spg8

Decomposition

ZnBr2

Computed at

2023-03-22 03:05:48.867300

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: agm005459006).

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 agm005459006
data_agm005459006
_cell_length_a     6.83820
_cell_length_b     6.83820
_cell_length_c     8.03113
_cell_angle_alpha  90.73191
_cell_angle_beta   90.73191
_cell_angle_gamma  32.00850
_cell_volume       199.03744
_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 0.88677 0.88677 0.65041 1.00000
  Zn2 Zn 0.15569 0.15569 0.94496 1.00000
  Br1 Br 0.96699 0.96699 0.92428 1.00000
  Br2 Br 0.42725 0.42725 0.47183 1.00000
  Br3 Br 0.70075 0.70075 0.70227 1.00000
  Br4 Br 0.69589 0.69589 0.13959 1.00000
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