Zr(PaFe)2
Alexandria ALEXAlex-ID: agm005951990 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_2434_spg12
Zr2PaFe2 Pa2Fe PaFe
2023-08-03 18:21:35.451150
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005951990).
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 agm005951990
data_agm005951990
_cell_length_a 3.45664
_cell_length_b 6.13301
_cell_length_c 9.68407
_cell_angle_alpha 77.14905
_cell_angle_beta 79.71862
_cell_angle_gamma 73.63101
_cell_volume 190.56583
_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 0.69795 0.96336 0.64073 1.00000
Zr2 Zr 0.30205 0.03664 0.35927 1.00000
Pa1 Pa 0.05600 0.59354 0.29445 1.00000
Pa2 Pa 0.16922 0.73706 0.92449 1.00000
Pa3 Pa 0.94400 0.40646 0.70555 1.00000
Pa4 Pa 0.83078 0.26294 0.07551 1.00000
Fe1 Fe 0.38218 0.66516 0.57045 1.00000
Fe2 Fe 0.47312 0.16656 0.88724 1.00000
Fe3 Fe 0.61782 0.33484 0.42955 1.00000
Fe4 Fe 0.52688 0.83344 0.11276 1.00000
Get direct link