ZnIF
Alexandria ALEXAlex-ID: agm005681978 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_7661_spg14
ZnI2 ZnF2
2023-06-17 09:35:46.613519
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005681978).
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 agm005681978
data_agm005681978
_cell_length_a 5.54457
_cell_length_b 8.30447
_cell_length_c 8.93359
_cell_angle_alpha 103.10596
_cell_angle_beta 89.99999
_cell_angle_gamma 89.99998
_cell_volume 400.62995
_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 0.18277 0.71667 0.86256 1.00000
Zn2 Zn 0.68277 0.78333 0.13744 1.00000
Zn3 Zn 0.81723 0.28333 0.13744 1.00000
Zn4 Zn 0.31723 0.21667 0.86256 1.00000
I1 I 0.24940 0.92374 0.68629 1.00000
I2 I 0.74940 0.57626 0.31371 1.00000
I3 I 0.75060 0.07626 0.31371 1.00000
I4 I 0.25060 0.42374 0.68629 1.00000
F1 F 0.35279 0.76448 0.05727 1.00000
F2 F 0.85279 0.73552 0.94273 1.00000
F3 F 0.64721 0.23552 0.94273 1.00000
F4 F 0.14721 0.26448 0.05727 1.00000
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