Hf3ZnF6
Alexandria ALEXAlex-ID: agm005249598 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_867_spg2
Hf3Zn2 HfF4
2023-04-21 08:18:57.449045
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005249598).
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
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# CIF generated by HEAS from Alexandria entry agm005249598
data_agm005249598
_cell_length_a 6.31555
_cell_length_b 6.05011
_cell_length_c 5.47663
_cell_angle_alpha 104.39628
_cell_angle_beta 64.36314
_cell_angle_gamma 115.21118
_cell_volume 170.15717
_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 0.50000 1.00000
Hf2 Hf 0.50000 0.00000 0.00000 1.00000
Hf3 Hf 0.00000 0.50000 0.00000 1.00000
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
F1 F 0.32385 0.63822 0.10635 1.00000
F2 F 0.67615 0.36178 0.89365 1.00000
F3 F 0.88343 0.63005 0.42339 1.00000
F4 F 0.11657 0.36995 0.57661 1.00000
F5 F 0.65551 0.22374 0.28135 1.00000
F6 F 0.34449 0.77626 0.71865 1.00000
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