YH2Se
Alexandria ALEXAlex-ID: agm002071913 · Space group: Amm2 (#38)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_5146_spg8
YHSe H2
2023-03-28 16:48:38.532351
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002071913).
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 agm002071913
data_agm002071913
_cell_length_a 3.70841
_cell_length_b 3.91023
_cell_length_c 18.02115
_cell_angle_alpha 90.00000
_cell_angle_beta 90.32105
_cell_angle_gamma 90.00000
_cell_volume 261.31547
_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 0.69501 0.00000 0.18287 1.00000
Y2 Y 0.69501 0.50000 0.68287 1.00000
Y3 Y 0.20000 0.00000 0.37012 1.00000
Y4 Y 0.20000 0.50000 0.87012 1.00000
H1 H 0.79189 0.00000 0.58959 1.00000
H2 H 0.79189 0.50000 0.08959 1.00000
H3 H 0.58380 0.00000 0.59097 1.00000
H4 H 0.58380 0.50000 0.09097 1.00000
H5 H 0.69808 0.00000 0.30212 1.00000
H6 H 0.69808 0.50000 0.80212 1.00000
H7 H 0.19333 0.00000 0.11944 1.00000
H8 H 0.19333 0.50000 0.61944 1.00000
Se1 Se 0.70175 0.00000 0.93360 1.00000
Se2 Se 0.70175 0.50000 0.43360 1.00000
Se3 Se 0.19648 0.00000 0.74298 1.00000
Se4 Se 0.19648 0.50000 0.24298 1.00000
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