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Ni4Br5

Alexandria ALEX

Alex-ID: agm005504976 · Space group: I4/mmm (#139)

Basic Information

Formula
Ni4Br5
Alex-ID
agm005504976
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
192.29
ų
Cell a
7.5986
Å
Cell b
7.5986
Å
Cell c
7.5986
Å
α angle
93.07
°
β angle
93.07
°
γ angle
153.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4Br5
Ni
4.00 · 44.4%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
1.0262
eV/atom
Formation energy
0.7416
eV/atom
Corrected total energy
-24.8251
eV
Raw total energy
-24.8251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
17.7925
Total magnetisation
3.4453
μB

Additional Information

Prototype ID

A4B5_51_spg139

Decomposition

NiBr2 Ni

Computed at

2023-03-19 14:09:31.917632

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: agm005504976).

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 agm005504976
data_agm005504976
_cell_length_a     7.59856
_cell_length_b     7.59856
_cell_length_c     7.59856
_cell_angle_alpha  93.07388
_cell_angle_beta   93.07388
_cell_angle_gamma  153.22123
_cell_volume       192.29388
_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 0.38641 0.00000 0.38641 1.00000
  Ni2 Ni 0.61359 0.00000 0.61359 1.00000
  Ni3 Ni 0.00000 0.61359 0.61359 1.00000
  Ni4 Ni 0.00000 0.38641 0.38641 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.33195 0.66805 0.00000 1.00000
  Br3 Br 0.66805 0.33195 0.00000 1.00000
  Br4 Br 0.66805 0.66805 0.33610 1.00000
  Br5 Br 0.33195 0.33195 0.66390 1.00000
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