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ZnI2

Alexandria ALEX

Alex-ID: agm071237207 · Space group: P1 (#1)

Basic Information

Formula
ZnI2
Alex-ID
agm071237207
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
544.46
ų
Cell a
4.2144
Å
Cell b
7.6685
Å
Cell c
18.5056
Å
α angle
113.48
°
β angle
95.99
°
γ angle
90.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnI2
Zn
4.00 · 33.3%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.5822
eV/atom
Corrected total energy
-24.5004
eV
Raw total energy
-24.5004
eV

Electronic Structure

Indirect band gap
2.5574
eV
Direct band gap
2.5574
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_75_spg62

Decomposition

ZnI2

Computed at

2025-01-08 02:15:47

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: agm071237207).

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 agm071237207
data_agm071237207
_cell_length_a     4.21437
_cell_length_b     7.66852
_cell_length_c     18.50561
_cell_angle_alpha  113.48202
_cell_angle_beta   95.99054
_cell_angle_gamma  90.90598
_cell_volume       544.45925
_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 0.10563 0.28218 0.41485 1.00000
  Zn2 Zn 0.17984 0.19650 0.58217 1.00000
  Zn3 Zn 0.90273 0.46219 0.08623 1.00000
  Zn4 Zn 0.81224 0.05866 0.91677 1.00000
  I1 I 0.88249 0.09954 0.06708 1.00000
  I2 I 0.83151 0.42115 0.93596 1.00000
  I3 I 0.57043 0.32331 0.33516 1.00000
  I4 I 0.71526 0.15655 0.66215 1.00000
  I5 I 0.26963 0.86668 0.83569 1.00000
  I6 I 0.44491 0.65467 0.16698 1.00000
  I7 I 0.18168 0.52566 0.56604 1.00000
  I8 I 0.10364 0.95291 0.43092 1.00000
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