SeOF
Alexandria ALEXAlex-ID: agm002116706 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_4846_spg1
SeOF2 Se SeO2
2021-11-12 15:45:23.555789
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002116706).
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 agm002116706
data_agm002116706
_cell_length_a 4.47883
_cell_length_b 6.14543
_cell_length_c 4.72925
_cell_angle_alpha 109.27324
_cell_angle_beta 102.88110
_cell_angle_gamma 101.34771
_cell_volume 114.49610
_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
Se1 Se 0.40076 0.44014 0.68248 1.00000
Se2 Se 0.81904 0.72070 0.24375 1.00000
O1 O 0.13411 0.62817 0.20021 1.00000
O2 O 0.67320 0.42172 0.49631 1.00000
F1 F 0.85180 0.94456 0.06686 1.00000
F2 F 0.35256 0.16778 0.75521 1.00000
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