CsZr(HgI4)2
Alexandria ALEXAlex-ID: agm004915596 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_314_spg2
Cs2ZrI6 HgI2 ZrI4 HgI
2023-01-09 10:06:07.413203
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004915596).
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 agm004915596
data_agm004915596
_cell_length_a 7.63656
_cell_length_b 8.33607
_cell_length_c 10.70269
_cell_angle_alpha 62.80946
_cell_angle_beta 85.24287
_cell_angle_gamma 91.66365
_cell_volume 602.21821
_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
Cs1 Cs 0.00000 0.00000 0.50000 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.53400 0.32941 0.70173 1.00000
Hg2 Hg 0.46600 0.67059 0.29827 1.00000
I1 I 0.08153 0.72302 0.27641 1.00000
I2 I 0.67551 0.78833 0.03129 1.00000
I3 I 0.82746 0.19141 0.13001 1.00000
I4 I 0.91847 0.27698 0.72359 1.00000
I5 I 0.32449 0.21167 0.96871 1.00000
I6 I 0.17254 0.80859 0.86999 1.00000
I7 I 0.52738 0.73641 0.53843 1.00000
I8 I 0.47262 0.26359 0.46157 1.00000
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