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NiNCl3

Alexandria ALEX

Alex-ID: agm005506428 · Space group: P6_3/mmc (#194)

Basic Information

Formula
NiNCl3
Alex-ID
agm005506428
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
249.23
ų
Cell a
7.0890
Å
Cell b
7.0890
Å
Cell c
5.7266
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiNCl3
Ni
2.00 · 20.0%
N
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
1.0503
eV/atom
Formation energy
0.2627
eV/atom
Corrected total energy
-32.3691
eV
Raw total energy
-32.3691
eV

Electronic Structure

Indirect band gap
0.0104
eV
Direct band gap
0.0104
eV
DOS at Fermi level
8.8689
Total magnetisation
8.0027
μB

Additional Information

Prototype ID

ABC3_12_spg194

Decomposition

NiCl3 N2Cl Ni(NCl)2

Computed at

2023-03-20 11:42:22.826295

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: agm005506428).

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 agm005506428
data_agm005506428
_cell_length_a     7.08905
_cell_length_b     7.08905
_cell_length_c     5.72662
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       249.23251
_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
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  N1 N 0.33333 0.66667 0.75000 1.00000
  N2 N 0.66667 0.33333 0.25000 1.00000
  Cl1 Cl 0.14588 0.29176 0.25000 1.00000
  Cl2 Cl 0.85412 0.70824 0.75000 1.00000
  Cl3 Cl 0.70824 0.85412 0.25000 1.00000
  Cl4 Cl 0.29176 0.14588 0.75000 1.00000
  Cl5 Cl 0.14588 0.85412 0.25000 1.00000
  Cl6 Cl 0.85412 0.14588 0.75000 1.00000
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