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Ni5Br3

Alexandria ALEX

Alex-ID: agm005490093 · Space group: Cmmm (#65)

Basic Information

Formula
Ni5Br3
Alex-ID
agm005490093
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
120.48
ų
Cell a
6.0410
Å
Cell b
6.0410
Å
Cell c
3.3531
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5Br3
Ni
5.00 · 62.5%
Br
3.00 · 37.5%

Energy & Stability

Energy above hull
0.7487
eV/atom
Formation energy
0.5567
eV/atom
Corrected total energy
-29.4848
eV
Raw total energy
-29.4848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.9275
Total magnetisation
2.3977
μB

Additional Information

Prototype ID

A3B5_210_spg65

Decomposition

NiBr2 Ni

Computed at

2023-03-19 02:42:20.539684

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: agm005490093).

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 agm005490093
data_agm005490093
_cell_length_a     6.04100
_cell_length_b     6.04100
_cell_length_c     3.35313
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.07675
_cell_volume       120.48038
_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 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
  Ni4 Ni 0.25608 0.25608 0.50000 1.00000
  Ni5 Ni 0.74392 0.74392 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.80638 0.19362 0.50000 1.00000
  Br3 Br 0.19362 0.80638 0.50000 1.00000
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