Hf(HI3)2
Alexandria ALEXAlex-ID: agm005685583 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1189_spg15
H6I HfI4 I
2023-07-07 08:10:05.697394
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005685583).
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 agm005685583
data_agm005685583
_cell_length_a 7.08100
_cell_length_b 10.52887
_cell_length_c 10.52887
_cell_angle_alpha 82.02309
_cell_angle_beta 87.71287
_cell_angle_gamma 87.71286
_cell_volume 776.29601
_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 0.25000 0.09690 0.90310 1.00000
Hf2 Hf 0.75000 0.90310 0.09690 1.00000
H1 H 0.04507 0.61379 0.65866 1.00000
H2 H 0.45493 0.34134 0.38621 1.00000
H3 H 0.95493 0.38621 0.34134 1.00000
H4 H 0.54507 0.65866 0.61379 1.00000
I1 I 0.35494 0.72814 0.54403 1.00000
I2 I 0.14506 0.45597 0.27186 1.00000
I3 I 0.64506 0.27186 0.45597 1.00000
I4 I 0.85494 0.54403 0.72814 1.00000
I5 I 0.88324 0.88532 0.33674 1.00000
I6 I 0.61676 0.66326 0.11468 1.00000
I7 I 0.11676 0.11468 0.66326 1.00000
I8 I 0.38324 0.33674 0.88532 1.00000
I9 I 0.09166 0.83168 0.96520 1.00000
I10 I 0.40834 0.03480 0.16832 1.00000
I11 I 0.90834 0.16832 0.03480 1.00000
I12 I 0.59166 0.96520 0.83168 1.00000
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