KY2H7
Alexandria ALEXAlex-ID: agm006197037 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_771_spg2
YH3 KH
2023-11-20 11:22:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006197037).
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 agm006197037
data_agm006197037
_cell_length_a 4.96140
_cell_length_b 3.72834
_cell_length_c 10.93659
_cell_angle_alpha 123.19474
_cell_angle_beta 76.88851
_cell_angle_gamma 131.71997
_cell_volume 123.25920
_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 0.31055 0.60521 0.65097 1.00000
Y2 Y 0.71523 0.10626 0.34269 1.00000
H1 H 0.03535 0.99205 0.41523 1.00000
H2 H 0.81687 0.71976 0.57817 1.00000
H3 H 0.39064 0.39467 0.78215 1.00000
H4 H 0.13694 0.31653 0.21147 1.00000
H5 H 0.31224 0.85581 0.49691 1.00000
H6 H 0.60984 0.27124 0.20331 1.00000
H7 H 0.90072 0.44014 0.79041 1.00000
K1 K 0.00402 0.35571 0.99684 1.00000
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