NaHfF5
Alexandria ALEXAlex-ID: agm078208085 · Space group: P2_1 (#4)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_698_spg9
NaHfF5
2025-01-09 10:14:22
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078208085).
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 agm078208085
data_agm078208085
_cell_length_a 7.60447
_cell_length_b 6.03210
_cell_length_c 7.68744
_cell_angle_alpha 90.00000
_cell_angle_beta 117.70605
_cell_angle_gamma 90.00000
_cell_volume 312.19914
_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
Na1 Na 0.33012 0.70880 0.16684 1.00000
Na2 Na 0.66988 0.20880 0.83316 1.00000
Hf1 Hf 0.89003 0.70793 0.61601 1.00000
Hf2 Hf 0.10997 0.20793 0.38399 1.00000
F1 F 0.16040 0.70499 0.84369 1.00000
F2 F 0.83960 0.20499 0.15631 1.00000
F3 F 0.65372 0.70615 0.35270 1.00000
F4 F 0.34628 0.20615 0.64730 1.00000
F5 F 0.99621 0.45002 0.50351 1.00000
F6 F 0.00379 0.95002 0.49649 1.00000
F7 F 0.21534 0.98421 0.27389 1.00000
F8 F 0.78466 0.48421 0.72611 1.00000
F9 F 0.79294 0.94766 0.71925 1.00000
F10 F 0.20706 0.44766 0.28075 1.00000
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