Hf(I3Cl4)2
Alexandria ALEXAlex-ID: agm072114556 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_1335_spg2
ICl HfCl4 I
2024-10-11 10:08:58.520855
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072114556).
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 agm072114556
data_agm072114556
_cell_length_a 10.37923
_cell_length_b 9.33366
_cell_length_c 7.70851
_cell_angle_alpha 99.03516
_cell_angle_beta 87.64523
_cell_angle_gamma 70.92789
_cell_volume 693.59861
_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
I1 I 0.63840 0.02220 0.42328 1.00000
I2 I 0.84046 0.49838 0.20321 1.00000
I3 I 0.18261 0.27470 0.50238 1.00000
I4 I 0.36160 0.97780 0.57672 1.00000
I5 I 0.15954 0.50162 0.79679 1.00000
I6 I 0.81739 0.72530 0.49762 1.00000
Cl1 Cl 0.18937 0.08702 0.07777 1.00000
Cl2 Cl 0.81063 0.91298 0.92223 1.00000
Cl3 Cl 0.48790 0.72579 0.64368 1.00000
Cl4 Cl 0.13148 0.74000 0.07148 1.00000
Cl5 Cl 0.09696 0.91548 0.68977 1.00000
Cl6 Cl 0.51210 0.27421 0.35632 1.00000
Cl7 Cl 0.86852 0.26000 0.92852 1.00000
Cl8 Cl 0.90304 0.08452 0.31023 1.00000
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