Hf(HCl2)2
Alexandria ALEXAlex-ID: agm005996306 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_1863_spg12
HfCl4 H2
2023-07-10 06:05:37.507165
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996306).
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 agm005996306
data_agm005996306
_cell_length_a 3.92350
_cell_length_b 6.94238
_cell_length_c 8.55391
_cell_angle_alpha 131.67357
_cell_angle_beta 103.25810
_cell_angle_gamma 90.00005
_cell_volume 165.62840
_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
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
H1 H 0.14866 0.16026 0.29732 1.00000
H2 H 0.85134 0.83974 0.70268 1.00000
Cl1 Cl 0.10752 0.86583 0.21505 1.00000
Cl2 Cl 0.89248 0.13417 0.78495 1.00000
Cl3 Cl 0.39203 0.67390 0.78406 1.00000
Cl4 Cl 0.60797 0.32610 0.21594 1.00000
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