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Zn2InI6

Alexandria ALEX

Alex-ID: agm005678517 · Space group: P-1 (#2)

Basic Information

Formula
Zn2InI6
Alex-ID
agm005678517
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
392.21
ų
Cell a
8.6240
Å
Cell b
8.5178
Å
Cell c
9.7904
Å
α angle
72.56
°
β angle
109.07
°
γ angle
144.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2InI6
Zn
2.00 · 22.2%
In
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0830
eV/atom
Formation energy
-0.4760
eV/atom
Corrected total energy
-18.9108
eV
Raw total energy
-18.9108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3459_spg2

Decomposition

InI2 ZnI2

Computed at

2023-07-10 18:52:00.189351

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: agm005678517).

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 agm005678517
data_agm005678517
_cell_length_a     8.62401
_cell_length_b     8.51776
_cell_length_c     9.79037
_cell_angle_alpha  72.55679
_cell_angle_beta   109.07176
_cell_angle_gamma  144.68342
_cell_volume       392.20606
_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
  Zn1 Zn 0.88816 0.57553 0.84799 1.00000
  Zn2 Zn 0.11184 0.42447 0.15201 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  I1 I 0.29144 0.67910 0.89989 1.00000
  I2 I 0.70856 0.32090 0.10011 1.00000
  I3 I 0.99905 0.01718 0.18602 1.00000
  I4 I 0.63928 0.36457 0.59041 1.00000
  I5 I 0.00095 0.98282 0.81398 1.00000
  I6 I 0.36072 0.63543 0.40959 1.00000
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