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Ni2I3Cl

Alexandria ALEX

Alex-ID: agm005692012 · Space group: C2/m (#12)

Basic Information

Formula
Ni2I3Cl
Alex-ID
agm005692012
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.08
ų
Cell a
3.8618
Å
Cell b
9.2911
Å
Cell c
10.9153
Å
α angle
94.81
°
β angle
79.81
°
γ angle
78.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2I3Cl
Ni
4.00 · 33.3%
I
6.00 · 50.0%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.2900
eV/atom
Corrected total energy
-38.4237
eV
Raw total energy
-38.4237
eV

Electronic Structure

Indirect band gap
0.0310
eV
Direct band gap
0.1293
eV
DOS at Fermi level
1.2608
Total magnetisation
7.9402
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

NiI2 NiCl2

Computed at

2023-08-17 07:51:08.999785

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: agm005692012).

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 agm005692012
data_agm005692012
_cell_length_a     3.86181
_cell_length_b     9.29111
_cell_length_c     10.91526
_cell_angle_alpha  94.80611
_cell_angle_beta   79.81078
_cell_angle_gamma  78.00522
_cell_volume       374.08444
_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 0.87991 0.35792 0.88226 1.00000
  Ni2 Ni 0.12009 0.64208 0.11774 1.00000
  Ni3 Ni 0.62346 0.11531 0.63777 1.00000
  Ni4 Ni 0.37654 0.88469 0.36223 1.00000
  I1 I 0.06625 0.06274 0.80475 1.00000
  I2 I 0.93375 0.93726 0.19525 1.00000
  I3 I 0.70098 0.65633 0.94172 1.00000
  I4 I 0.29902 0.34367 0.05828 1.00000
  I5 I 0.82211 0.82854 0.52724 1.00000
  I6 I 0.17789 0.17146 0.47276 1.00000
  Cl1 Cl 0.44693 0.37043 0.73572 1.00000
  Cl2 Cl 0.55307 0.62957 0.26428 1.00000
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