H2Se2O3
Alexandria ALEXAlex-ID: agm003306263 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3_352_spg12
SeO2 Se H2O
2022-02-03 15:51:06.865569
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003306263).
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}
}
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# CIF generated by HEAS from Alexandria entry agm003306263
data_agm003306263
_cell_length_a 3.18974
_cell_length_b 5.48599
_cell_length_c 6.97859
_cell_angle_alpha 57.69680
_cell_angle_beta 90.00000
_cell_angle_gamma 106.90091
_cell_volume 96.92028
_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 0.35062 0.70124 0.49901 1.00000
H2 H 0.64938 0.29876 0.50099 1.00000
Se1 Se 0.67123 0.34245 0.82179 1.00000
Se2 Se 0.32877 0.65755 0.17821 1.00000
O1 O 0.32454 0.64908 0.66104 1.00000
O2 O 0.00000 0.00000 0.00000 1.00000
O3 O 0.67546 0.35092 0.33896 1.00000
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