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ZnBr5

Alexandria ALEX

Alex-ID: agm005431007 · Space group: P4/mmm (#123)

Basic Information

Formula
ZnBr5
Alex-ID
agm005431007
Elements
2
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
171.38
ų
Cell a
3.4472
Å
Cell b
3.4472
Å
Cell c
14.4227
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnBr5
Zn
1.00 · 16.7%
Br
5.00 · 83.3%

Energy & Stability

Energy above hull
0.6777
eV/atom
Formation energy
0.2347
eV/atom
Corrected total energy
-8.2345
eV
Raw total energy
-8.2345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3215
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5_6_spg123

Decomposition

ZnBr2 Br

Computed at

2023-03-22 02:47:38.794988

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: agm005431007).

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 agm005431007
data_agm005431007
_cell_length_a     3.44716
_cell_length_b     3.44716
_cell_length_c     14.42272
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.38350
_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 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.88738 1.00000
  Br2 Br 0.00000 0.00000 0.11262 1.00000
  Br3 Br 0.50000 0.50000 0.63578 1.00000
  Br4 Br 0.50000 0.50000 0.36422 1.00000
  Br5 Br 0.00000 0.00000 0.50000 1.00000
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