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Ni3BrCl7

Alexandria ALEX

Alex-ID: agm005990071 · Space group: Cm (#8)

Basic Information

Formula
Ni3BrCl7
Alex-ID
agm005990071
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
266.11
ų
Cell a
6.9669
Å
Cell b
6.9674
Å
Cell c
7.3101
Å
α angle
68.30
°
β angle
61.54
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3BrCl7
Ni
3.00 · 27.3%
Br
1.00 · 9.1%
Cl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.8308
eV/atom
Corrected total energy
-36.9406
eV
Raw total energy
-36.9406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
5.9215
Total magnetisation
4.0296
μB

Additional Information

Prototype ID

AB3C7_241_spg8

Decomposition

BrCl NiCl2

Computed at

2023-08-11 21:35:01.921084

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: agm005990071).

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 agm005990071
data_agm005990071
_cell_length_a     6.96691
_cell_length_b     6.96738
_cell_length_c     7.31014
_cell_angle_alpha  68.29802
_cell_angle_beta   61.54138
_cell_angle_gamma  60.00221
_cell_volume       266.11246
_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 0.07295 0.25069 0.60341 1.00000
  Ni2 Ni 0.56891 0.75487 0.60341 1.00000
  Ni3 Ni 0.07282 0.75487 0.60341 1.00000
  Br1 Br 0.80112 0.53977 0.85800 1.00000
  Cl1 Cl 0.33225 0.96295 0.37255 1.00000
  Cl2 Cl 0.31431 0.57757 0.79381 1.00000
  Cl3 Cl 0.82790 0.92878 0.41542 1.00000
  Cl4 Cl 0.31462 0.03887 0.79405 1.00000
  Cl5 Cl 0.85245 0.03887 0.79405 1.00000
  Cl6 Cl 0.28948 0.46765 0.41535 1.00000
  Cl7 Cl 0.82753 0.46765 0.41535 1.00000
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