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ZnBr2

Alexandria ALEX

Alex-ID: agm071126763 · Space group: Pmc2_1 (#26)

Basic Information

Formula
ZnBr2
Alex-ID
agm071126763
Elements
2
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
411.76
ų
Cell a
3.9094
Å
Cell b
7.9606
Å
Cell c
13.2311
Å
α angle
89.92
°
β angle
89.95
°
γ angle
89.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnBr2
Zn
4.00 · 33.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.8770
eV/atom
Corrected total energy
-29.0205
eV
Raw total energy
-29.0205
eV

Electronic Structure

Indirect band gap
3.0794
eV
Direct band gap
3.0896
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2048_spg63

Decomposition

ZnBr2

Computed at

2025-02-26 06:37:05

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: agm071126763).

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 agm071126763
data_agm071126763
_cell_length_a     3.90941
_cell_length_b     7.96057
_cell_length_c     13.23112
_cell_angle_alpha  89.91912
_cell_angle_beta   89.94896
_cell_angle_gamma  89.83103
_cell_volume       411.76463
_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 0.24783 0.27975 0.41370 1.00000
  Zn2 Zn 0.25156 0.72020 0.91393 1.00000
  Zn3 Zn 0.24499 0.97249 0.17156 1.00000
  Zn4 Zn 0.25498 0.02774 0.67158 1.00000
  Br1 Br 0.25461 0.73467 0.72830 1.00000
  Br2 Br 0.24665 0.26537 0.22807 1.00000
  Br3 Br 0.75337 0.18268 0.73330 1.00000
  Br4 Br 0.74633 0.81733 0.23341 1.00000
  Br5 Br 0.25297 0.99805 0.48689 1.00000
  Br6 Br 0.24747 0.00185 0.98677 1.00000
  Br7 Br 0.74687 0.44551 0.46601 1.00000
  Br8 Br 0.75237 0.55437 0.96649 1.00000
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