KHfI5
Alexandria ALEXAlex-ID: agm005755626 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_339_spg15
K2HfI6 HfI4
2023-07-14 08:34:57.706386
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755626).
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 agm005755626
data_agm005755626
_cell_length_a 9.40863
_cell_length_b 9.40863
_cell_length_c 12.12593
_cell_angle_alpha 79.77247
_cell_angle_beta 118.78310
_cell_angle_gamma 127.46542
_cell_volume 736.39510
_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 0.79567 0.54567 0.25000 1.00000
K2 K 0.20433 0.45433 0.75000 1.00000
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
Hf2 Hf 0.50000 0.00000 0.50000 1.00000
I1 I 0.76412 0.90246 0.11798 1.00000
I2 I 0.16203 0.89576 0.51810 1.00000
I3 I 0.71552 0.35386 0.61798 1.00000
I4 I 0.36683 0.11683 0.25000 1.00000
I5 I 0.87766 0.64393 0.98190 1.00000
I6 I 0.12234 0.35607 0.01810 1.00000
I7 I 0.63317 0.88317 0.75000 1.00000
I8 I 0.28448 0.64614 0.38202 1.00000
I9 I 0.83797 0.10424 0.48190 1.00000
I10 I 0.23588 0.09754 0.88202 1.00000
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