Navigation

HEAS Data Platform · Materials Science Database

ZnBr3

Alexandria ALEX

Alex-ID: agm005495387 · Space group: Cmcm (#63)

Basic Information

Formula
ZnBr3
Alex-ID
agm005495387
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
324.52
ų
Cell a
11.0981
Å
Cell b
11.0981
Å
Cell c
3.1522
Å
α angle
90.00
°
β angle
90.00
°
γ angle
123.30
°

Composition

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

Energy & Stability

Energy above hull
0.3036
eV/atom
Formation energy
-0.3609
eV/atom
Corrected total energy
-15.4808
eV
Raw total energy
-15.4808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
4.9497
Total magnetisation
0.5730
μB

Additional Information

Prototype ID

AB3_34_spg176

Decomposition

ZnBr2 Br

Computed at

2023-03-20 10:51:06.520752

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: agm005495387).

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 agm005495387
data_agm005495387
_cell_length_a     11.09808
_cell_length_b     11.09808
_cell_length_c     3.15222
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.29615
_cell_volume       324.51697
_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 0.66241 0.33759 0.25000 1.00000
  Zn2 Zn 0.33759 0.66241 0.75000 1.00000
  Br1 Br 0.23005 0.76995 0.25000 1.00000
  Br2 Br 0.76995 0.23005 0.75000 1.00000
  Br3 Br 0.56430 0.78103 0.25000 1.00000
  Br4 Br 0.43570 0.21897 0.75000 1.00000
  Br5 Br 0.78103 0.56430 0.75000 1.00000
  Br6 Br 0.21897 0.43570 0.25000 1.00000
Get direct link