Pa(AlFe)2
Alexandria ALEXAlex-ID: agm003400007 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_98_spg63
PaAlFe AlFe
2022-02-09 17:41:04.101726
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003400007).
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 agm003400007
data_agm003400007
_cell_length_a 3.72467
_cell_length_b 3.81222
_cell_length_c 11.21506
_cell_angle_alpha 99.78870
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 156.92726
_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
Pa1 Pa 0.25000 0.63302 0.26440 1.00000
Pa2 Pa 0.75000 0.36698 0.73560 1.00000
Al1 Al 0.25000 0.95012 0.90072 1.00000
Al2 Al 0.75000 0.04988 0.09928 1.00000
Al3 Al 0.25000 0.25019 0.50035 1.00000
Al4 Al 0.75000 0.74981 0.49965 1.00000
Fe1 Fe 0.25000 0.82633 0.65306 1.00000
Fe2 Fe 0.75000 0.17367 0.34694 1.00000
Fe3 Fe 0.25000 0.53251 0.06626 1.00000
Fe4 Fe 0.75000 0.46749 0.93374 1.00000
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