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NiCl2

Alexandria ALEX

Alex-ID: agm005441192 · Space group: C2/m (#12)

Basic Information

Formula
NiCl2
Alex-ID
agm005441192
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.59
ų
Cell a
6.8014
Å
Cell b
6.8014
Å
Cell c
8.9595
Å
α angle
53.49
°
β angle
53.49
°
γ angle
28.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiCl2
Ni
2.00 · 33.3%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
-0.8802
eV/atom
Corrected total energy
-21.8644
eV
Raw total energy
-21.8644
eV

Electronic Structure

Indirect band gap
0.0277
eV
Direct band gap
0.1323
eV
DOS at Fermi level
1.7796
Total magnetisation
3.8665
μB

Additional Information

Prototype ID

AB2_101_spg12

Decomposition

NiCl2

Computed at

2023-03-19 09:02:40.330751

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: agm005441192).

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 agm005441192
data_agm005441192
_cell_length_a     6.80139
_cell_length_b     6.80139
_cell_length_c     8.95951
_cell_angle_alpha  53.49307
_cell_angle_beta   53.49307
_cell_angle_gamma  28.80606
_cell_volume       157.59283
_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 0.76546 0.76546 0.14936 1.00000
  Ni2 Ni 0.23454 0.23454 0.85064 1.00000
  Cl1 Cl 0.38529 0.38529 0.91097 1.00000
  Cl2 Cl 0.19340 0.19340 0.36158 1.00000
  Cl3 Cl 0.80660 0.80660 0.63842 1.00000
  Cl4 Cl 0.61471 0.61471 0.08903 1.00000
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