Al3Fe
Alexandria ALEXAlex-ID: agm017287776 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_95_spg12
Al13Fe4 Al2Fe
2025-06-30 12:52:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017287776).
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
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# CIF generated by HEAS from Alexandria entry agm017287776
data_agm017287776
_cell_length_a 4.96461
_cell_length_b 4.96461
_cell_length_c 7.54619
_cell_angle_alpha 57.46301
_cell_angle_beta 122.53699
_cell_angle_gamma 130.97722
_cell_volume 113.26082
_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
Al1 Al 0.00000 0.00000 0.50000 1.00000
Al2 Al 0.50000 0.50000 0.00000 1.00000
Al3 Al 0.77930 0.22070 0.64898 1.00000
Al4 Al 0.22070 0.77930 0.35102 1.00000
Al5 Al 0.85157 0.14843 0.07214 1.00000
Al6 Al 0.14843 0.85157 0.92786 1.00000
Fe1 Fe 0.47090 0.52910 0.29422 1.00000
Fe2 Fe 0.52910 0.47090 0.70578 1.00000
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