KHf2Cl8
Alexandria ALEXAlex-ID: agm003523973 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_488_spg12
K2HfCl6 HfCl HfCl4
2022-03-14 02:06:37.777810
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003523973).
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 agm003523973
data_agm003523973
_cell_length_a 7.74126
_cell_length_b 7.33071
_cell_length_c 7.33071
_cell_angle_alpha 58.44114
_cell_angle_beta 97.94416
_cell_angle_gamma 97.94416
_cell_volume 350.01064
_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
K1 K 0.00000 0.00000 0.00000 1.00000
Hf1 Hf 0.50069 0.74778 0.74778 1.00000
Hf2 Hf 0.49931 0.25222 0.25222 1.00000
Cl1 Cl 0.36761 0.36596 0.87227 1.00000
Cl2 Cl 0.63239 0.12773 0.63404 1.00000
Cl3 Cl 0.23608 0.82562 0.82562 1.00000
Cl4 Cl 0.76392 0.17438 0.17438 1.00000
Cl5 Cl 0.36761 0.87227 0.36596 1.00000
Cl6 Cl 0.63239 0.63404 0.12773 1.00000
Cl7 Cl 0.75903 0.66913 0.66913 1.00000
Cl8 Cl 0.24097 0.33087 0.33087 1.00000
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