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NiCl6

Alexandria ALEX

Alex-ID: agm005487382 · Space group: Cmmm (#65)

Basic Information

Formula
NiCl6
Alex-ID
agm005487382
Elements
2
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
275.71
ų
Cell a
6.2876
Å
Cell b
6.2876
Å
Cell c
7.3284
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiCl6
Ni
1.00 · 14.3%
Cl
6.00 · 85.7%

Energy & Stability

Energy above hull
0.1317
eV/atom
Formation energy
-0.5616
eV/atom
Corrected total energy
-17.2383
eV
Raw total energy
-17.2383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
7.8768
Total magnetisation
0.9919
μB

Additional Information

Prototype ID

AB6_107_spg65

Decomposition

NiCl4 Ni2Cl13

Computed at

2023-03-20 22:16:06.280234

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: agm005487382).

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 agm005487382
data_agm005487382
_cell_length_a     6.28760
_cell_length_b     6.28760
_cell_length_c     7.32843
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.89362
_cell_volume       275.70699
_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
  Cl1 Cl 0.00000 0.00000 0.29938 1.00000
  Cl2 Cl 0.00000 0.00000 0.70062 1.00000
  Cl3 Cl 0.38329 0.12433 0.00000 1.00000
  Cl4 Cl 0.61671 0.87567 0.00000 1.00000
  Cl5 Cl 0.12433 0.38329 0.00000 1.00000
  Cl6 Cl 0.87567 0.61671 0.00000 1.00000
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