Navigation

HEAS Data Platform · Materials Science Database

NiCl2

Alexandria ALEX

Alex-ID: agm005459427 · Space group: Cm (#8)

Basic Information

Formula
NiCl2
Alex-ID
agm005459427
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
153.40
ų
Cell a
6.6486
Å
Cell b
6.6486
Å
Cell c
7.2328
Å
α angle
85.91
°
β angle
85.91
°
γ angle
28.76
°

Composition

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

Energy & Stability

Energy above hull
0.2212
eV/atom
Formation energy
-0.7658
eV/atom
Corrected total energy
-21.1777
eV
Raw total energy
-21.1777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
4.2978
Total magnetisation
4.0030
μB

Additional Information

Prototype ID

AB2_184_spg8

Decomposition

NiCl2

Computed at

2023-03-19 08:59:18.455908

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: agm005459427).

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 agm005459427
data_agm005459427
_cell_length_a     6.64858
_cell_length_b     6.64858
_cell_length_c     7.23283
_cell_angle_alpha  85.91351
_cell_angle_beta   85.91351
_cell_angle_gamma  28.75741
_cell_volume       153.39967
_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 0.86505 0.86505 0.63669 1.00000
  Ni2 Ni 0.25406 0.25406 0.94974 1.00000
  Cl1 Cl 0.90641 0.90641 0.93009 1.00000
  Cl2 Cl 0.42867 0.42867 0.45885 1.00000
  Cl3 Cl 0.69421 0.69421 0.71086 1.00000
  Cl4 Cl 0.68493 0.68493 0.14709 1.00000
Get direct link