YFeH3
Alexandria ALEXAlex-ID: agm002215815 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_15_spg11
YH3 Fe
2023-03-25 22:06:04.947868
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002215815).
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 agm002215815
data_agm002215815
_cell_length_a 3.64969
_cell_length_b 4.54392
_cell_length_c 5.89655
_cell_angle_alpha 90.00000
_cell_angle_beta 108.03641
_cell_angle_gamma 90.00000
_cell_volume 92.98241
_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
Y1 Y 0.86696 0.25000 0.73393 1.00000
Y2 Y 0.13304 0.75000 0.26607 1.00000
H1 H 0.68144 0.01471 0.36284 1.00000
H2 H 0.31856 0.98529 0.63716 1.00000
H3 H 0.31856 0.51471 0.63716 1.00000
H4 H 0.68144 0.48529 0.36284 1.00000
H5 H 0.07207 0.25000 0.14417 1.00000
H6 H 0.92793 0.75000 0.85583 1.00000
Fe1 Fe 0.57363 0.25000 0.14736 1.00000
Fe2 Fe 0.42637 0.75000 0.85264 1.00000
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