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NiI4

Alexandria ALEX

Alex-ID: agm010165353 · Space group: C2/c (#15)

Basic Information

Formula
NiI4
Alex-ID
agm010165353
Elements
2
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
456.49
ų
Cell a
8.2557
Å
Cell b
8.2557
Å
Cell c
6.7577
Å
α angle
87.15
°
β angle
87.15
°
γ angle
96.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiI4
Ni
2.00 · 20.0%
I
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.0172
eV/atom
Corrected total energy
-24.1407
eV
Raw total energy
-24.1407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
6.6265
Total magnetisation
2.2431
μB

Additional Information

Prototype ID

AB4_652_spg4

Decomposition

NiI2 I

Computed at

2024-03-17 20:44:46.658572

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: agm010165353).

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 agm010165353
data_agm010165353
_cell_length_a     8.25574
_cell_length_b     8.25574
_cell_length_c     6.75768
_cell_angle_alpha  87.14549
_cell_angle_beta   87.14549
_cell_angle_gamma  96.34151
_cell_volume       456.48872
_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 0.41983 0.58017 0.25000 1.00000
  Ni2 Ni 0.58017 0.41983 0.75000 1.00000
  I1 I 0.70249 0.57218 0.04522 1.00000
  I2 I 0.42782 0.29751 0.45478 1.00000
  I3 I 0.29751 0.42782 0.95478 1.00000
  I4 I 0.57218 0.70249 0.54522 1.00000
  I5 I 0.11561 0.63670 0.38013 1.00000
  I6 I 0.36330 0.88439 0.11987 1.00000
  I7 I 0.88439 0.36330 0.61987 1.00000
  I8 I 0.63670 0.11561 0.88013 1.00000
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