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NiBr2

Alexandria ALEX

Alex-ID: agm005462254 · Space group: Pnnm (#58)

Basic Information

Formula
NiBr2
Alex-ID
agm005462254
Elements
2
Sites
6
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
165.19
ų
Cell a
3.4350
Å
Cell b
6.7662
Å
Cell c
7.1073
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiBr2
Ni
2.00 · 33.3%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-0.2623
eV/atom
Corrected total energy
-19.8333
eV
Raw total energy
-19.8333
eV

Electronic Structure

Indirect band gap
0.2827
eV
Direct band gap
0.4782
eV
DOS at Fermi level
0.8505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2011_spg58

Decomposition

NiBr2

Computed at

2023-03-21 16:12:02.194772

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: agm005462254).

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 agm005462254
data_agm005462254
_cell_length_a     3.43498
_cell_length_b     6.76618
_cell_length_c     7.10732
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.18606
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.00000 0.32604 0.65070 1.00000
  Br2 Br 0.00000 0.67396 0.34930 1.00000
  Br3 Br 0.50000 0.82604 0.84930 1.00000
  Br4 Br 0.50000 0.17396 0.15070 1.00000
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