Ca(ZnI3)2
Alexandria ALEXAlex-ID: agm005688964 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_692_spg15
ZnI2 CaI2
2023-07-06 14:54:36.424792
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688964).
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 agm005688964
data_agm005688964
_cell_length_a 7.69179
_cell_length_b 9.91659
_cell_length_c 9.91659
_cell_angle_alpha 85.02905
_cell_angle_beta 81.36514
_cell_angle_gamma 81.36514
_cell_volume 737.75913
_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
Ca1 Ca 0.25000 0.11027 0.88973 1.00000
Ca2 Ca 0.75000 0.88973 0.11027 1.00000
Zn1 Zn 0.19609 0.61390 0.76893 1.00000
Zn2 Zn 0.30391 0.23107 0.38610 1.00000
Zn3 Zn 0.80391 0.38610 0.23107 1.00000
Zn4 Zn 0.69609 0.76893 0.61390 1.00000
I1 I 0.39213 0.71518 0.55220 1.00000
I2 I 0.10787 0.44780 0.28482 1.00000
I3 I 0.60787 0.28482 0.44780 1.00000
I4 I 0.89213 0.55220 0.71518 1.00000
I5 I 0.87862 0.86931 0.39292 1.00000
I6 I 0.62138 0.60708 0.13069 1.00000
I7 I 0.12138 0.13069 0.60708 1.00000
I8 I 0.37862 0.39292 0.86931 1.00000
I9 I 0.13946 0.80266 0.95996 1.00000
I10 I 0.36054 0.04004 0.19734 1.00000
I11 I 0.86054 0.19734 0.04004 1.00000
I12 I 0.63946 0.95996 0.80266 1.00000
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