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Zn2Br

Alexandria ALEX

Alex-ID: agm005456056 · Space group: Cmcm (#63)

Basic Information

Formula
Zn2Br
Alex-ID
agm005456056
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
141.85
ų
Cell a
6.3135
Å
Cell b
6.3135
Å
Cell c
6.3668
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Br
Zn
4.00 · 66.7%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4212
eV/atom
Formation energy
-0.0218
eV/atom
Corrected total energy
-8.5895
eV
Raw total energy
-8.5895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3_spg63

Decomposition

ZnBr2 Zn

Computed at

2023-03-22 02:14:13.840318

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: agm005456056).

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 agm005456056
data_agm005456056
_cell_length_a     6.31353
_cell_length_b     6.31353
_cell_length_c     6.36681
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.01863
_cell_volume       141.84640
_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 0.88450 0.11550 0.75000 1.00000
  Zn2 Zn 0.23777 0.76223 0.75000 1.00000
  Zn3 Zn 0.76223 0.23777 0.25000 1.00000
  Zn4 Zn 0.11550 0.88450 0.25000 1.00000
  Br1 Br 0.56482 0.43518 0.75000 1.00000
  Br2 Br 0.43518 0.56482 0.25000 1.00000
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