ZnICl
Alexandria ALEXAlex-ID: agm080277692 · Space group: P2_13 (#198)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_13973_spg212
ZnI2 ZnCl2
2025-02-04 12:05:16
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080277692).
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
@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…
# CIF generated by HEAS from Alexandria entry agm080277692
data_agm080277692
_cell_length_a 11.46877
_cell_length_b 11.46877
_cell_length_c 11.46877
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1508.51998
_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 0.21391 0.23465 0.98573 1.00000
Zn2 Zn 0.28609 0.76535 0.48573 1.00000
Zn3 Zn 0.78609 0.73465 0.51427 1.00000
Zn4 Zn 0.71391 0.26535 0.01427 1.00000
Zn5 Zn 0.98573 0.21391 0.23465 1.00000
Zn6 Zn 0.48573 0.28609 0.76535 1.00000
Zn7 Zn 0.51427 0.78609 0.73465 1.00000
Zn8 Zn 0.01427 0.71391 0.26535 1.00000
Zn9 Zn 0.23465 0.98573 0.21391 1.00000
Zn10 Zn 0.76535 0.48573 0.28609 1.00000
Zn11 Zn 0.73465 0.51427 0.78609 1.00000
Zn12 Zn 0.26535 0.01427 0.71391 1.00000
I1 I 0.66669 0.90511 0.61201 1.00000
I2 I 0.83331 0.09489 0.11201 1.00000
I3 I 0.33331 0.40511 0.88799 1.00000
I4 I 0.16669 0.59489 0.38799 1.00000
I5 I 0.61201 0.66669 0.90511 1.00000
I6 I 0.11201 0.83331 0.09489 1.00000
I7 I 0.88799 0.33331 0.40511 1.00000
I8 I 0.38799 0.16669 0.59489 1.00000
I9 I 0.90511 0.61201 0.66669 1.00000
I10 I 0.09489 0.11201 0.83331 1.00000
I11 I 0.40511 0.88799 0.33331 1.00000
I12 I 0.59489 0.38799 0.16669 1.00000
Cl1 Cl 0.38582 0.90623 0.83485 1.00000
Cl2 Cl 0.11418 0.09377 0.33485 1.00000
Cl3 Cl 0.61418 0.40623 0.66515 1.00000
Cl4 Cl 0.88582 0.59377 0.16515 1.00000
Cl5 Cl 0.83485 0.38582 0.90623 1.00000
Cl6 Cl 0.33485 0.11418 0.09377 1.00000
Cl7 Cl 0.66515 0.61418 0.40623 1.00000
Cl8 Cl 0.16515 0.88582 0.59377 1.00000
Cl9 Cl 0.90623 0.83485 0.38582 1.00000
Cl10 Cl 0.09377 0.33485 0.11418 1.00000
Cl11 Cl 0.40623 0.66515 0.61418 1.00000
Cl12 Cl 0.59377 0.16515 0.88582 1.00000
