Zr3FeF6
Alexandria ALEXAlex-ID: agm005237549 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_2764_spg2
Zr3Fe ZrFe2 ZrF4
2024-10-19 21:50:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005237549).
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 agm005237549
data_agm005237549
_cell_length_a 5.70173
_cell_length_b 6.18483
_cell_length_c 7.53078
_cell_angle_alpha 104.17208
_cell_angle_beta 116.81334
_cell_angle_gamma 114.42124
_cell_volume 182.89879
_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 0.00000 0.00000 0.50000 1.00000
Zr2 Zr 0.50000 0.50000 0.00000 1.00000
Zr3 Zr 0.00000 0.50000 0.00000 1.00000
Fe1 Fe 0.00000 0.00000 0.00000 1.00000
F1 F 0.94505 0.29243 0.68387 1.00000
F2 F 0.05495 0.70757 0.31613 1.00000
F3 F 0.88199 0.79518 0.65453 1.00000
F4 F 0.11801 0.20482 0.34547 1.00000
F5 F 0.52686 0.77245 0.86715 1.00000
F6 F 0.47314 0.22755 0.13285 1.00000
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