ZrPa2Fe9
Alexandria ALEXAlex-ID: agm003540652 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C9_0_spg166
PaFe2 Fe ZrFe2
2022-03-18 21:57:20.640637
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003540652).
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 agm003540652
data_agm003540652
_cell_length_a 4.79970
_cell_length_b 4.79970
_cell_length_c 8.82361
_cell_angle_alpha 74.21783
_cell_angle_beta 74.21783
_cell_angle_gamma 60.00000
_cell_volume 167.13088
_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 0.00000 1.00000
Pa1 Pa 0.85840 0.85840 0.42481 1.00000
Pa2 Pa 0.14160 0.14160 0.57519 1.00000
Fe1 Fe 0.66681 0.66681 0.99958 1.00000
Fe2 Fe 0.33319 0.33319 0.00042 1.00000
Fe3 Fe 0.50000 0.50000 0.50000 1.00000
Fe4 Fe 0.42115 0.42115 0.23760 1.00000
Fe5 Fe 0.92009 0.42115 0.23760 1.00000
Fe6 Fe 0.42115 0.92009 0.23760 1.00000
Fe7 Fe 0.57885 0.57885 0.76240 1.00000
Fe8 Fe 0.57885 0.07991 0.76240 1.00000
Fe9 Fe 0.07991 0.57885 0.76240 1.00000
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