YH2Se
Alexandria ALEXAlex-ID: agm002071909 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_5149_spg6
YHSe H2
2023-03-28 16:28:34.734540
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002071909).
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 agm002071909
data_agm002071909
_cell_length_a 3.95333
_cell_length_b 4.00357
_cell_length_c 7.84253
_cell_angle_alpha 90.00000
_cell_angle_beta 103.76977
_cell_angle_gamma 90.00000
_cell_volume 120.55975
_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 0.93169 0.50000 0.13926 1.00000
Y2 Y 0.64615 0.50000 0.58142 1.00000
H1 H 0.49904 0.50000 0.28077 1.00000
H2 H 0.62700 0.00000 0.75539 1.00000
H3 H 0.82823 0.00000 0.75739 1.00000
H4 H 0.83546 0.00000 0.05673 1.00000
Se1 Se 0.08149 0.00000 0.44274 1.00000
Se2 Se 0.27826 0.50000 0.85590 1.00000
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