YH2Se
Alexandria ALEXAlex-ID: agm002071912 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_5145_spg1
YHSe H2
2021-11-09 01:19:30.928379
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002071912).
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 agm002071912
data_agm002071912
_cell_length_a 3.84090
_cell_length_b 4.31826
_cell_length_c 7.66963
_cell_angle_alpha 89.70362
_cell_angle_beta 76.09685
_cell_angle_gamma 89.77904
_cell_volume 123.47963
_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 0.87819 0.38571 0.37158 1.00000
Y2 Y 0.51830 0.88761 0.07615 1.00000
H1 H 0.39933 0.62917 0.32126 1.00000
H2 H 0.35285 0.94457 0.62927 1.00000
H3 H 0.40091 0.14463 0.31977 1.00000
H4 H 0.93553 0.88665 0.24475 1.00000
Se1 Se 0.06134 0.38849 0.98597 1.00000
Se2 Se 0.72006 0.88112 0.65433 1.00000
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