YZn2H7
Alexandria ALEXAlex-ID: agm006196844 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_800_spg166
ZnH2 YH3
2024-02-01 15:08:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006196844).
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 agm006196844
data_agm006196844
_cell_length_a 6.13580
_cell_length_b 6.13018
_cell_length_c 4.97255
_cell_angle_alpha 135.04843
_cell_angle_beta 44.93773
_cell_angle_gamma 115.85905
_cell_volume 92.54667
_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
H1 H 0.13107 0.80840 0.12971 1.00000
H2 H 0.91529 0.80034 0.66495 1.00000
H3 H 0.52609 0.41535 0.67023 1.00000
H4 H 0.02768 0.29915 0.35748 1.00000
H5 H 0.36951 0.96150 0.50357 1.00000
H6 H 0.51586 0.19854 0.13704 1.00000
H7 H 0.68273 0.64661 0.28082 1.00000
Zn1 Zn 0.35354 0.97538 0.87092 1.00000
Zn2 Zn 0.68411 0.64534 0.94344 1.00000
Y1 Y 0.02651 0.30678 0.91001 1.00000
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