H6C2SeO
Alexandria ALEXAlex-ID: agm005282344 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_359_spg2
H4C H2O Se C
2023-05-08 02:05:14.015882
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005282344).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005282344
data_agm005282344
_cell_length_a 5.30937
_cell_length_b 6.36147
_cell_length_c 7.29780
_cell_angle_alpha 108.71357
_cell_angle_beta 91.04867
_cell_angle_gamma 93.21489
_cell_volume 232.91631
_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 0.78979 0.97240 0.20473 1.00000
H2 H 0.21021 0.02760 0.79527 1.00000
H3 H 0.48650 0.74988 0.49202 1.00000
H4 H 0.51350 0.25012 0.50798 1.00000
H5 H 0.74995 0.65899 0.60251 1.00000
H6 H 0.25005 0.34101 0.39749 1.00000
H7 H 0.77814 0.92505 0.55728 1.00000
H8 H 0.22186 0.07495 0.44272 1.00000
H9 H 0.74751 0.74610 0.97682 1.00000
H10 H 0.25249 0.25390 0.02318 1.00000
H11 H 0.48942 0.80920 0.14111 1.00000
H12 H 0.51058 0.19080 0.85889 1.00000
C1 C 0.69299 0.75409 0.50867 1.00000
C2 C 0.30701 0.24591 0.49133 1.00000
C3 C 0.69519 0.80933 0.12828 1.00000
C4 C 0.30481 0.19067 0.87172 1.00000
Se1 Se 0.81206 0.59592 0.25029 1.00000
Se2 Se 0.18794 0.40408 0.74971 1.00000
O1 O 0.13077 0.64709 0.27299 1.00000
O2 O 0.86923 0.35291 0.72701 1.00000
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