HfFeHOs2
Alexandria ALEXAlex-ID: agm007295115 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_64_spg63
HfFeH6 Os Fe HfOs
2024-07-09 22:31:01.296595
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007295115).
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 agm007295115
data_agm007295115
_cell_length_a 5.78928
_cell_length_b 5.78928
_cell_length_c 5.85419
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 136.45757
_cell_volume 135.16574
_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 0.08187 0.91813 0.25000 1.00000
Hf2 Hf 0.91813 0.08187 0.75000 1.00000
Fe1 Fe 0.83375 0.16625 0.25000 1.00000
Fe2 Fe 0.16625 0.83375 0.75000 1.00000
H1 H 0.50000 0.50000 0.50000 1.00000
H2 H 0.50000 0.50000 0.00000 1.00000
Os1 Os 0.33500 0.66500 0.47619 1.00000
Os2 Os 0.66500 0.33500 0.52381 1.00000
Os3 Os 0.33500 0.66500 0.02381 1.00000
Os4 Os 0.66500 0.33500 0.97619 1.00000
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