LaFe3
Alexandria ALEXAlex-ID: agm005488703 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_968_spg139
La4Fe Fe
2023-03-18 22:54:55.125337
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005488703).
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 agm005488703
data_agm005488703
_cell_length_a 11.04315
_cell_length_b 11.04315
_cell_length_c 11.04315
_cell_angle_alpha 160.81465
_cell_angle_beta 160.81465
_cell_angle_gamma 27.26205
_cell_volume 145.37967
_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
La1 La 0.38592 0.38592 0.00000 1.00000
La2 La 0.61408 0.61408 0.00000 1.00000
Fe1 Fe 0.50000 0.00000 0.50000 1.00000
Fe2 Fe 0.00000 0.50000 0.50000 1.00000
Fe3 Fe 0.75000 0.25000 0.50000 1.00000
Fe4 Fe 0.25000 0.75000 0.50000 1.00000
Fe5 Fe 0.18082 0.18082 0.00000 1.00000
Fe6 Fe 0.81918 0.81918 0.00000 1.00000
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