CaICl6
Alexandria ALEXAlex-ID: agm003768720 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_206_spg148
CaCl4 ICl3 CaCl2
2022-04-19 23:26:20.797035
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003768720).
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 agm003768720
data_agm003768720
_cell_length_a 6.59267
_cell_length_b 7.07967
_cell_length_c 7.18987
_cell_angle_alpha 65.15181
_cell_angle_beta 62.33329
_cell_angle_gamma 57.88233
_cell_volume 244.91092
_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 0.50000 0.50000 0.50000 1.00000
I1 I 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.08769 0.42957 0.73768 1.00000
Cl2 Cl 0.76564 0.07491 0.76534 1.00000
Cl3 Cl 0.58671 0.22402 0.24720 1.00000
Cl4 Cl 0.23436 0.92509 0.23466 1.00000
Cl5 Cl 0.91231 0.57043 0.26232 1.00000
Cl6 Cl 0.41329 0.77598 0.75280 1.00000
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