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ZnHBr2

Alexandria ALEX

Alex-ID: agm005653563 · Space group: I4/mcm (#140)

Basic Information

Formula
ZnHBr2
Alex-ID
agm005653563
Elements
3
Sites
8
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
263.75
ų
Cell a
6.4486
Å
Cell b
7.1650
Å
Cell c
7.1648
Å
α angle
78.23
°
β angle
63.20
°
γ angle
63.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnHBr2
Zn
2.00 · 25.0%
H
2.00 · 25.0%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5453
eV/atom
Formation energy
-0.1218
eV/atom
Corrected total energy
-16.7021
eV
Raw total energy
-16.7021
eV

Electronic Structure

Indirect band gap
2.7499
eV
Direct band gap
2.7499
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2_1150_spg140

Decomposition

Zn(HBr)2 ZnBr2

Computed at

2023-07-10 19:23:47.461443

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: agm005653563).

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 agm005653563
data_agm005653563
_cell_length_a     6.44864
_cell_length_b     7.16503
_cell_length_c     7.16479
_cell_angle_alpha  78.23006
_cell_angle_beta   63.20481
_cell_angle_gamma  63.19788
_cell_volume       263.75417
_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 0.89608 0.67699 0.18348 1.00000
  Zn2 Zn 0.39596 0.67725 0.18337 1.00000
  H1 H 0.64429 0.17592 0.68471 1.00000
  H2 H 0.14423 0.17595 0.68481 1.00000
  Br1 Br 0.00128 0.67654 0.47316 1.00000
  Br2 Br 0.50077 0.96673 0.18400 1.00000
  Br3 Br 0.79076 0.38742 0.18404 1.00000
  Br4 Br 0.29136 0.67644 0.89379 1.00000
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