H5Se2O
Alexandria ALEXAlex-ID: agm005979804 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_906_spg1
H2Se Se H2O
2023-07-11 12:13:56.294106
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005979804).
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 agm005979804
data_agm005979804
_cell_length_a 5.25689
_cell_length_b 5.75080
_cell_length_c 6.27066
_cell_angle_alpha 91.25232
_cell_angle_beta 115.18127
_cell_angle_gamma 120.61679
_cell_volume 140.54257
_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 0.20435 0.88649 0.23075 1.00000
H2 H 0.31958 0.34956 0.85423 1.00000
H3 H 0.83106 0.85404 0.03703 1.00000
H4 H 0.69583 0.76404 0.50505 1.00000
H5 H 0.20097 0.18220 0.22975 1.00000
Se1 Se 0.31654 0.59039 0.37358 1.00000
Se2 Se 0.32229 0.60833 0.86626 1.00000
O1 O 0.10938 0.98795 0.12635 1.00000
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