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ZnBr3

Alexandria ALEX

Alex-ID: agm005497370 · Space group: Cmcm (#63)

Basic Information

Formula
ZnBr3
Alex-ID
agm005497370
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
451.33
ų
Cell a
11.8895
Å
Cell b
11.8895
Å
Cell c
4.9021
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnBr3
Zn
2.00 · 25.0%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2260
eV/atom
Formation energy
-0.4385
eV/atom
Corrected total energy
-16.1019
eV
Raw total energy
-16.1019
eV

Electronic Structure

Indirect band gap
0.9053
eV
Direct band gap
1.3097
eV
DOS at Fermi level
-0.0613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1822_spg63

Decomposition

ZnBr2 Br

Computed at

2023-03-19 05:56:23.434663

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: agm005497370).

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 agm005497370
data_agm005497370
_cell_length_a     11.88945
_cell_length_b     11.88945
_cell_length_c     4.90214
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.35979
_cell_volume       451.33045
_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 0.33067 0.66933 0.75000 1.00000
  Zn2 Zn 0.66933 0.33067 0.25000 1.00000
  Br1 Br 0.98372 0.01628 0.25000 1.00000
  Br2 Br 0.01628 0.98372 0.75000 1.00000
  Br3 Br 0.39727 0.06582 0.25000 1.00000
  Br4 Br 0.60273 0.93418 0.75000 1.00000
  Br5 Br 0.93418 0.60273 0.25000 1.00000
  Br6 Br 0.06582 0.39727 0.75000 1.00000
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