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ZnNiBr

Alexandria ALEX

Alex-ID: agm002114591 · Space group: C2 (#5)

Basic Information

Formula
ZnNiBr
Alex-ID
agm002114591
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
251.19
ų
Cell a
3.8455
Å
Cell b
10.8815
Å
Cell c
6.2223
Å
α angle
90.00
°
β angle
105.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNiBr
Zn
4.00 · 33.3%
Ni
4.00 · 33.3%
Br
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4438
eV/atom
Formation energy
-0.0807
eV/atom
Corrected total energy
-35.9087
eV
Raw total energy
-35.9087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
9.3099
Total magnetisation
0.9679
μB

Additional Information

Prototype ID

ABC_6439_spg5

Decomposition

ZnNi Ni ZnBr2

Computed at

2021-11-11 20:47:16.668152

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: agm002114591).

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 agm002114591
data_agm002114591
_cell_length_a     3.84551
_cell_length_b     10.88155
_cell_length_c     6.22233
_cell_angle_alpha  90.00000
_cell_angle_beta   105.26421
_cell_angle_gamma  90.00000
_cell_volume       251.18826
_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 0.67812 0.35269 0.32043 1.00000
  Zn2 Zn 0.32188 0.35269 0.67957 1.00000
  Zn3 Zn 0.67812 0.85269 0.82043 1.00000
  Zn4 Zn 0.32188 0.85269 0.17957 1.00000
  Ni1 Ni 0.80235 0.71833 0.13419 1.00000
  Ni2 Ni 0.19765 0.71833 0.86581 1.00000
  Ni3 Ni 0.80235 0.21833 0.63419 1.00000
  Ni4 Ni 0.19765 0.21833 0.36581 1.00000
  Br1 Br 0.00000 0.14068 0.00000 1.00000
  Br2 Br 0.00000 0.64068 0.50000 1.00000
  Br3 Br 0.50000 0.00095 0.50000 1.00000
  Br4 Br 0.50000 0.50095 0.00000 1.00000
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