Navigation

HEAS Data Platform · Materials Science Database

NiNCl

Alexandria ALEX

Alex-ID: agm002346554 · Space group: R-3m (#166)

Basic Information

Formula
NiNCl
Alex-ID
agm002346554
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
84.98
ų
Cell a
3.3095
Å
Cell b
3.3097
Å
Cell c
9.1753
Å
α angle
79.90
°
β angle
79.91
°
γ angle
59.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiNCl
Ni
2.00 · 33.3%
N
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.7337
eV/atom
Formation energy
0.1271
eV/atom
Corrected total energy
-29.2179
eV
Raw total energy
-29.2179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2290
eV
DOS at Fermi level
3.9033
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

ABC_38_spg166

Decomposition

Ni(NCl)2 Ni

Computed at

2019-02-05 00:06:16

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: agm002346554).

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 agm002346554
data_agm002346554
_cell_length_a     3.30952
_cell_length_b     3.30973
_cell_length_c     9.17530
_cell_angle_alpha  79.90487
_cell_angle_beta   79.91413
_cell_angle_gamma  59.69183
_cell_volume       84.97784
_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 0.78818 0.78799 0.64181 1.00000
  Ni2 Ni 0.21182 0.21202 0.35818 1.00000
  N1 N 0.85635 0.85646 0.42710 1.00000
  N2 N 0.14366 0.14354 0.57288 1.00000
  Cl1 Cl 0.39619 0.39599 0.81576 1.00000
  Cl2 Cl 0.60380 0.60400 0.18428 1.00000
Get direct link