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In(NiI3)2

Alexandria ALEX

Alex-ID: agm070985902 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
In(NiI3)2
Alex-ID
agm070985902
Elements
3
Sites
36
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,704.64
ų
Cell a
11.9457
Å
Cell b
11.9457
Å
Cell c
11.9457
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(NiI3)2
In
4.00 · 11.1%
Ni
8.00 · 22.2%
I
24.00 · 66.7%

Energy & Stability

Energy above hull
0.1056
eV/atom
Formation energy
-0.1451
eV/atom
Corrected total energy
-99.7777
eV
Raw total energy
-99.7777
eV

Electronic Structure

Indirect band gap
0.0142
eV
Direct band gap
0.0142
eV
DOS at Fermi level
31.7676
Total magnetisation
12.0124
μB

Additional Information

Prototype ID

AB2C6_5887_spg212

Decomposition

NiI2 InI3 Ni

Computed at

2024-08-07 04:31:48.672017

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: agm070985902).

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 agm070985902
data_agm070985902
_cell_length_a     11.94567
_cell_length_b     11.94567
_cell_length_c     11.94567
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1704.63691
_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
  In1 In 0.62500 0.62500 0.62500 1.00000
  In2 In 0.87500 0.37500 0.12500 1.00000
  In3 In 0.37500 0.12500 0.87500 1.00000
  In4 In 0.12500 0.87500 0.37500 1.00000
  Ni1 Ni 0.06894 0.06894 0.06894 1.00000
  Ni2 Ni 0.43106 0.93106 0.56894 1.00000
  Ni3 Ni 0.93106 0.56894 0.43106 1.00000
  Ni4 Ni 0.56894 0.43106 0.93106 1.00000
  Ni5 Ni 0.31894 0.81894 0.68106 1.00000
  Ni6 Ni 0.18106 0.18106 0.18106 1.00000
  Ni7 Ni 0.81894 0.68106 0.31894 1.00000
  Ni8 Ni 0.68106 0.31894 0.81894 1.00000
  I1 I 0.62364 0.62456 0.37476 1.00000
  I2 I 0.87636 0.37544 0.87476 1.00000
  I3 I 0.37636 0.12456 0.12524 1.00000
  I4 I 0.12364 0.87544 0.62524 1.00000
  I5 I 0.37476 0.62364 0.62456 1.00000
  I6 I 0.87476 0.87636 0.37544 1.00000
  I7 I 0.12524 0.37636 0.12456 1.00000
  I8 I 0.62524 0.12364 0.87544 1.00000
  I9 I 0.62456 0.37476 0.62364 1.00000
  I10 I 0.37544 0.87476 0.87636 1.00000
  I11 I 0.12456 0.12524 0.37636 1.00000
  I12 I 0.87544 0.62524 0.12364 1.00000
  I13 I 0.87456 0.37364 0.37524 1.00000
  I14 I 0.62544 0.62636 0.87524 1.00000
  I15 I 0.37456 0.12636 0.62476 1.00000
  I16 I 0.12544 0.87364 0.12476 1.00000
  I17 I 0.87364 0.12476 0.12544 1.00000
  I18 I 0.12636 0.62476 0.37456 1.00000
  I19 I 0.62636 0.87524 0.62544 1.00000
  I20 I 0.37364 0.37524 0.87456 1.00000
  I21 I 0.62476 0.37456 0.12636 1.00000
  I22 I 0.12476 0.12544 0.87364 1.00000
  I23 I 0.37524 0.87456 0.37364 1.00000
  I24 I 0.87524 0.62544 0.62636 1.00000
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