ZrFe5
Alexandria ALEXAlex-ID: agm005458669 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5_2_spg8
ZrFe2 Fe
2023-03-20 18:53:38.913973
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005458669).
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 agm005458669
data_agm005458669
_cell_length_a 4.86862
_cell_length_b 4.86862
_cell_length_c 5.88736
_cell_angle_alpha 72.59915
_cell_angle_beta 72.59915
_cell_angle_gamma 36.54388
_cell_volume 78.86543
_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 0.50000 0.50000 0.50000 1.00000
Fe1 Fe 0.17319 0.17319 0.68282 1.00000
Fe2 Fe 0.82705 0.82705 0.85163 1.00000
Fe3 Fe 0.50000 0.50000 0.00000 1.00000
Fe4 Fe 0.17295 0.17295 0.14837 1.00000
Fe5 Fe 0.82681 0.82681 0.31718 1.00000
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