CaHf2F8
Alexandria ALEXAlex-ID: agm005508644 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_281_spg12
CaHfF6 HfF4 Hf
2023-03-15 10:27:08.028566
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508644).
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 agm005508644
data_agm005508644
_cell_length_a 4.17543
_cell_length_b 5.99642
_cell_length_c 5.99642
_cell_angle_alpha 112.54044
_cell_angle_beta 98.94889
_cell_angle_gamma 98.94889
_cell_volume 133.11484
_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
Ca1 Ca 0.92650 0.01006 0.01006 1.00000
Hf1 Hf 0.50414 0.67809 0.31122 1.00000
Hf2 Hf 0.50414 0.31122 0.67809 1.00000
F1 F 0.43572 0.93679 0.66816 1.00000
F2 F 0.43572 0.66816 0.93679 1.00000
F3 F 0.78497 0.60333 0.60333 1.00000
F4 F 0.00616 0.23921 0.75531 1.00000
F5 F 0.00616 0.75531 0.23921 1.00000
F6 F 0.21906 0.38514 0.38514 1.00000
F7 F 0.58888 0.32256 0.05619 1.00000
F8 F 0.58888 0.05619 0.32256 1.00000
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