YHf2H7
Alexandria ALEXAlex-ID: agm006196671 · Space group: I4mm (#107)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_552_spg139
YH3 HfH2
2024-02-06 12:54:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006196671).
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 agm006196671
data_agm006196671
_cell_length_a 8.22333
_cell_length_b 8.22372
_cell_length_c 3.30366
_cell_angle_alpha 101.63621
_cell_angle_beta 101.61515
_cell_angle_gamma 23.18700
_cell_volume 86.08420
_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 0.99905 0.99897 0.99902 1.00000
Hf1 Hf 0.67132 0.67140 0.67162 1.00000
Hf2 Hf 0.32506 0.32509 0.32481 1.00000
H1 H 0.60009 0.60005 0.10014 1.00000
H2 H 0.39964 0.39950 0.89951 1.00000
H3 H 0.89946 0.89952 0.39918 1.00000
H4 H 0.10013 0.10016 0.60051 1.00000
H5 H 0.74879 0.74884 0.24916 1.00000
H6 H 0.24866 0.24883 0.74837 1.00000
H7 H 0.50779 0.50763 0.50768 1.00000
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