Zr2Fe2F3
Alexandria ALEXAlex-ID: agm005270962 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3_494_spg8
Zr3Fe ZrFe2 ZrF4
2023-05-06 19:03:18.863386
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005270962).
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 agm005270962
data_agm005270962
_cell_length_a 6.22780
_cell_length_b 6.22780
_cell_length_c 6.21792
_cell_angle_alpha 89.56858
_cell_angle_beta 89.56858
_cell_angle_gamma 74.09260
_cell_volume 231.91916
_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 0.81065 0.81065 0.36649 1.00000
Zr2 Zr 0.67875 0.31233 0.46379 1.00000
Zr3 Zr 0.31233 0.67875 0.46379 1.00000
Zr4 Zr 0.42593 0.42593 0.96504 1.00000
Fe1 Fe 0.99303 0.52253 0.70126 1.00000
Fe2 Fe 0.21735 0.21735 0.42016 1.00000
Fe3 Fe 0.97582 0.97582 0.70497 1.00000
Fe4 Fe 0.52253 0.99303 0.70126 1.00000
F1 F 0.61281 0.61281 0.18005 1.00000
F2 F 0.39261 0.75723 0.82901 1.00000
F3 F 0.75723 0.39261 0.82901 1.00000
F4 F 0.69205 0.13649 0.14703 1.00000
F5 F 0.13649 0.69205 0.14703 1.00000
F6 F 0.22442 0.22442 0.08111 1.00000
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