ZrZn3F5
Alexandria ALEXAlex-ID: agm072425104 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_1109_spg1
ZrZnF6 Zn ZrF4
2024-09-24 08:58:22.390298
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072425104).
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 agm072425104
data_agm072425104
_cell_length_a 4.66591
_cell_length_b 4.29987
_cell_length_c 8.50198
_cell_angle_alpha 74.72944
_cell_angle_beta 87.69117
_cell_angle_gamma 63.32440
_cell_volume 146.43416
_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
Zr1 Zr 0.97488 0.00985 0.94636 1.00000
Zn1 Zn 0.10581 0.14841 0.46589 1.00000
Zn2 Zn 0.42318 0.52083 0.40532 1.00000
Zn3 Zn 0.76333 0.85054 0.40719 1.00000
F1 F 0.96029 0.50331 0.94952 1.00000
F2 F 0.15312 0.00289 0.72486 1.00000
F3 F 0.73054 0.00715 0.15017 1.00000
F4 F 0.34623 0.70664 0.12188 1.00000
F5 F 0.54261 0.25038 0.82881 1.00000
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