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Ni2(BrCl)3

Alexandria ALEX

Alex-ID: agm071348383 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Ni2(BrCl)3
Alex-ID
agm071348383
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
985.64
ų
Cell a
9.9519
Å
Cell b
9.9519
Å
Cell c
9.9519
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2(BrCl)3
Ni
8.00 · 25.0%
Br
12.00 · 37.5%
Cl
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-0.5627
eV/atom
Corrected total energy
-99.3996
eV
Raw total energy
-99.3996
eV

Electronic Structure

Indirect band gap
0.0060
eV
Direct band gap
0.0154
eV
DOS at Fermi level
36.4797
Total magnetisation
8.0110
μB

Additional Information

Prototype ID

A2B3C3_1854_spg212

Decomposition

NiBr2 Br NiCl2

Computed at

2024-09-09 13:13:36.338149

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: agm071348383).

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 agm071348383
data_agm071348383
_cell_length_a     9.95189
_cell_length_b     9.95189
_cell_length_c     9.95189
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       985.63606
_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 0.38184 0.38184 0.38184 1.00000
  Ni2 Ni 0.11816 0.61816 0.88184 1.00000
  Ni3 Ni 0.61816 0.88184 0.11816 1.00000
  Ni4 Ni 0.88184 0.11816 0.61816 1.00000
  Ni5 Ni 0.63184 0.13184 0.36816 1.00000
  Ni6 Ni 0.86816 0.86816 0.86816 1.00000
  Ni7 Ni 0.13184 0.36816 0.63184 1.00000
  Ni8 Ni 0.36816 0.63184 0.13184 1.00000
  Br1 Br 0.12500 0.37207 0.87793 1.00000
  Br2 Br 0.37500 0.62793 0.37793 1.00000
  Br3 Br 0.87500 0.87207 0.62207 1.00000
  Br4 Br 0.62500 0.12793 0.12207 1.00000
  Br5 Br 0.87793 0.12500 0.37207 1.00000
  Br6 Br 0.37793 0.37500 0.62793 1.00000
  Br7 Br 0.62207 0.87500 0.87207 1.00000
  Br8 Br 0.12207 0.62500 0.12793 1.00000
  Br9 Br 0.37207 0.87793 0.12500 1.00000
  Br10 Br 0.62793 0.37793 0.37500 1.00000
  Br11 Br 0.87207 0.62207 0.87500 1.00000
  Br12 Br 0.12793 0.12207 0.62500 1.00000
  Cl1 Cl 0.12500 0.59881 0.65119 1.00000
  Cl2 Cl 0.37500 0.40119 0.15119 1.00000
  Cl3 Cl 0.87500 0.09881 0.84881 1.00000
  Cl4 Cl 0.62500 0.90119 0.34881 1.00000
  Cl5 Cl 0.65119 0.12500 0.59881 1.00000
  Cl6 Cl 0.15119 0.37500 0.40119 1.00000
  Cl7 Cl 0.84881 0.87500 0.09881 1.00000
  Cl8 Cl 0.34881 0.62500 0.90119 1.00000
  Cl9 Cl 0.59881 0.65119 0.12500 1.00000
  Cl10 Cl 0.40119 0.15119 0.37500 1.00000
  Cl11 Cl 0.09881 0.84881 0.87500 1.00000
  Cl12 Cl 0.90119 0.34881 0.62500 1.00000
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