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ZnBrCl

Alexandria ALEX

Alex-ID: agm080320626 · Space group: R3 (#146)

Basic Information

Formula
ZnBrCl
Alex-ID
agm080320626
Elements
3
Sites
18
Space group
R3 (#146)
Crystal system
trigonal
Volume
699.51
ų
Cell a
9.7283
Å
Cell b
9.7283
Å
Cell c
9.7283
Å
α angle
109.82
°
β angle
109.82
°
γ angle
109.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnBrCl
Zn
6.00 · 33.3%
Br
6.00 · 33.3%
Cl
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-1.2094
eV/atom
Corrected total energy
-46.9986
eV
Raw total energy
-46.9986
eV

Electronic Structure

Indirect band gap
3.8368
eV
Direct band gap
3.8368
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_14916_spg146

Decomposition

ZnBr2 ZnCl2

Computed at

2025-02-24 22:42:53

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: agm080320626).

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 agm080320626
data_agm080320626
_cell_length_a     9.72832
_cell_length_b     9.72832
_cell_length_c     9.72832
_cell_angle_alpha  109.81776
_cell_angle_beta   109.81776
_cell_angle_gamma  109.81776
_cell_volume       699.50551
_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 0.20342 0.19412 0.96091 1.00000
  Zn2 Zn 0.18037 0.69699 0.42575 1.00000
  Zn3 Zn 0.19412 0.96091 0.20342 1.00000
  Zn4 Zn 0.69699 0.42575 0.18037 1.00000
  Zn5 Zn 0.96091 0.20342 0.19412 1.00000
  Zn6 Zn 0.42575 0.18037 0.69699 1.00000
  Br1 Br 0.46481 0.45159 0.20868 1.00000
  Br2 Br 0.18485 0.69924 0.17746 1.00000
  Br3 Br 0.45159 0.20868 0.46481 1.00000
  Br4 Br 0.69924 0.17746 0.18485 1.00000
  Br5 Br 0.20868 0.46481 0.45159 1.00000
  Br6 Br 0.17746 0.18485 0.69924 1.00000
  Cl1 Cl 0.96614 0.19857 0.95728 1.00000
  Cl2 Cl 0.41457 0.93354 0.67757 1.00000
  Cl3 Cl 0.19857 0.95728 0.96614 1.00000
  Cl4 Cl 0.93354 0.67757 0.41457 1.00000
  Cl5 Cl 0.95728 0.96614 0.19857 1.00000
  Cl6 Cl 0.67757 0.41457 0.93354 1.00000
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