Cs2CaHfCl6
Alexandria ALEXAlex-ID: agm004472048 · Space group: Fm-3m (#225)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1_spg225
Cs2HfCl6 CsCaCl3 Hf
2017-09-09 12:40:27
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004472048).
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 agm004472048
data_agm004472048
_cell_length_a 7.53147
_cell_length_b 7.53147
_cell_length_c 7.53114
_cell_angle_alpha 59.99855
_cell_angle_beta 59.99855
_cell_angle_gamma 90.00000
_cell_volume 302.05469
_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 0.75000 0.25000 0.50000 1.00000
Cs2 Cs 0.25000 0.75000 0.50000 1.00000
Ca1 Ca 0.50000 0.50000 0.00000 1.00000
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.24262 0.24262 0.51475 1.00000
Cl2 Cl 0.75738 0.75738 0.48525 1.00000
Cl3 Cl 0.24263 0.24263 0.00000 1.00000
Cl4 Cl 0.75737 0.75737 0.00000 1.00000
Cl5 Cl 0.75737 0.24263 0.00000 1.00000
Cl6 Cl 0.24263 0.75737 0.00000 1.00000
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