Hf3Al2Fe
Alexandria ALEXAlex-ID: agm005753539 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2056_spg62
HfAl Hf6Al2Fe Hf2AlFe3
2023-08-07 03:31:16.028108
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753539).
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 agm005753539
data_agm005753539
_cell_length_a 4.17061
_cell_length_b 8.86247
_cell_length_c 11.72251
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 433.28680
_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
Hf1 Hf 0.25000 0.42558 0.07166 1.00000
Hf2 Hf 0.75000 0.57442 0.92834 1.00000
Hf3 Hf 0.75000 0.92558 0.42834 1.00000
Hf4 Hf 0.25000 0.07442 0.57166 1.00000
Hf5 Hf 0.25000 0.77640 0.27892 1.00000
Hf6 Hf 0.75000 0.22360 0.72108 1.00000
Hf7 Hf 0.75000 0.27640 0.22108 1.00000
Hf8 Hf 0.25000 0.72360 0.77892 1.00000
Hf9 Hf 0.25000 0.45751 0.38645 1.00000
Hf10 Hf 0.75000 0.54249 0.61355 1.00000
Hf11 Hf 0.75000 0.95751 0.11355 1.00000
Hf12 Hf 0.25000 0.04249 0.88645 1.00000
Al1 Al 0.25000 0.73644 0.52497 1.00000
Al2 Al 0.75000 0.26356 0.47503 1.00000
Al3 Al 0.75000 0.23644 0.97503 1.00000
Al4 Al 0.25000 0.76356 0.02497 1.00000
Al5 Al 0.25000 0.10238 0.31943 1.00000
Al6 Al 0.75000 0.89762 0.68057 1.00000
Al7 Al 0.75000 0.60238 0.18057 1.00000
Al8 Al 0.25000 0.39762 0.81943 1.00000
Fe1 Fe 0.25000 0.14596 0.11018 1.00000
Fe2 Fe 0.75000 0.85404 0.88982 1.00000
Fe3 Fe 0.75000 0.64596 0.38982 1.00000
Fe4 Fe 0.25000 0.35404 0.61018 1.00000
