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Ni(I3Cl4)2

Alexandria ALEX

Alex-ID: agm072634848 · Space group: P1 (#1)

Basic Information

Formula
Ni(I3Cl4)2
Alex-ID
agm072634848
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
752.76
ų
Cell a
9.8716
Å
Cell b
8.5109
Å
Cell c
11.8670
Å
α angle
77.25
°
β angle
78.37
°
γ angle
50.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(I3Cl4)2
Ni
1.00 · 6.7%
I
6.00 · 40.0%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-0.4809
eV/atom
Corrected total energy
-32.3295
eV
Raw total energy
-32.3295
eV

Electronic Structure

Indirect band gap
0.1467
eV
Direct band gap
0.3110
eV
DOS at Fermi level
2.1523
Total magnetisation
2.0623
μB

Additional Information

Prototype ID

AB6C8_1304_spg1

Decomposition

ICl NiCl2

Computed at

2024-10-11 08:12:25.822048

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: agm072634848).

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 agm072634848
data_agm072634848
_cell_length_a     9.87160
_cell_length_b     8.51092
_cell_length_c     11.86700
_cell_angle_alpha  77.25036
_cell_angle_beta   78.37191
_cell_angle_gamma  50.96364
_cell_volume       752.75983
_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 0.97627 0.99734 0.16247 1.00000
  I1 I 0.95990 0.33505 0.57495 1.00000
  I2 I 0.26879 0.29484 0.79678 1.00000
  I3 I 0.53870 0.60496 0.17518 1.00000
  I4 I 0.02429 0.72662 0.33730 1.00000
  I5 I 0.66980 0.82692 0.11444 1.00000
  I6 I 0.46766 0.42041 0.65428 1.00000
  Cl1 Cl 0.23401 0.93339 0.10510 1.00000
  Cl2 Cl 0.79062 0.06037 0.05334 1.00000
  Cl3 Cl 0.74008 0.96287 0.44134 1.00000
  Cl4 Cl 0.84509 0.27777 0.24472 1.00000
  Cl5 Cl 0.63529 0.55165 0.52843 1.00000
  Cl6 Cl 0.27835 0.13752 0.61076 1.00000
  Cl7 Cl 0.24843 0.41764 0.96850 1.00000
  Cl8 Cl 0.32273 0.45264 0.23241 1.00000
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