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Ni3Br4

Alexandria ALEX

Alex-ID: agm005488162 · Space group: P6/mmm (#191)

Basic Information

Formula
Ni3Br4
Alex-ID
agm005488162
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
140.12
ų
Cell a
5.7063
Å
Cell b
5.7063
Å
Cell c
4.9689
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3Br4
Ni
3.00 · 42.9%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
1.0305
eV/atom
Formation energy
0.7378
eV/atom
Corrected total energy
-18.8784
eV
Raw total energy
-18.8784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.6543
Total magnetisation
2.9679
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

NiBr2 Ni

Computed at

2023-03-18 00:03:08.002472

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: agm005488162).

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 agm005488162
data_agm005488162
_cell_length_a     5.70631
_cell_length_b     5.70631
_cell_length_c     4.96894
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       140.12162
_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 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.25039 1.00000
  Br2 Br 0.00000 0.00000 0.74961 1.00000
  Br3 Br 0.66667 0.33333 0.50000 1.00000
  Br4 Br 0.33333 0.66667 0.50000 1.00000
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