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NiCl2

Alexandria ALEX

Alex-ID: agm005509878 · Space group: P6_3/mmc (#194)

Basic Information

Formula
NiCl2
Alex-ID
agm005509878
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
442.73
ų
Cell a
6.7734
Å
Cell b
6.7734
Å
Cell c
11.1430
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiCl2
Ni
4.00 · 33.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.7429
eV/atom
Formation energy
-0.2440
eV/atom
Corrected total energy
-36.0948
eV
Raw total energy
-36.0948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
10.2610
Total magnetisation
8.0525
μB

Additional Information

Prototype ID

AB2_1974_spg194

Decomposition

NiCl2

Computed at

2023-03-31 14:08:56

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: agm005509878).

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 agm005509878
data_agm005509878
_cell_length_a     6.77336
_cell_length_b     6.77336
_cell_length_c     11.14304
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       442.73417
_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 0.33333 0.66667 0.85317 1.00000
  Ni2 Ni 0.66667 0.33333 0.35317 1.00000
  Ni3 Ni 0.66667 0.33333 0.14683 1.00000
  Ni4 Ni 0.33333 0.66667 0.64683 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.00000 0.00000 0.50000 1.00000
  Cl3 Cl 0.83050 0.66099 0.25000 1.00000
  Cl4 Cl 0.16950 0.33901 0.75000 1.00000
  Cl5 Cl 0.33901 0.16950 0.25000 1.00000
  Cl6 Cl 0.83050 0.16950 0.25000 1.00000
  Cl7 Cl 0.16950 0.83050 0.75000 1.00000
  Cl8 Cl 0.66099 0.83050 0.75000 1.00000
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