SmOF3
Alexandria ALEXAlex-ID: agm005809288 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_8569_spg11
O3F SmO9 SmF3
2023-07-05 10:39:33.031490
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809288).
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 agm005809288
data_agm005809288
_cell_length_a 7.39292
_cell_length_b 6.11929
_cell_length_c 7.22267
_cell_angle_alpha 97.30805
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 324.09538
_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
Sm1 Sm 0.74995 0.58839 0.47524 1.00000
Sm2 Sm 0.25005 0.41161 0.52476 1.00000
Sm3 Sm 0.24995 0.91161 0.02476 1.00000
Sm4 Sm 0.75005 0.08839 0.97524 1.00000
O1 O 0.74842 0.42186 0.78365 1.00000
O2 O 0.25158 0.57814 0.21635 1.00000
O3 O 0.24842 0.07814 0.71635 1.00000
O4 O 0.75158 0.92186 0.28365 1.00000
F1 F 0.74873 0.38886 0.19191 1.00000
F2 F 0.25127 0.61114 0.80809 1.00000
F3 F 0.24873 0.11114 0.30809 1.00000
F4 F 0.75127 0.88886 0.69191 1.00000
F5 F 0.44714 0.68445 0.44471 1.00000
F6 F 0.55286 0.31555 0.55529 1.00000
F7 F 0.94714 0.81555 0.05529 1.00000
F8 F 0.05286 0.18445 0.94471 1.00000
F9 F 0.05304 0.68266 0.44201 1.00000
F10 F 0.94696 0.31734 0.55799 1.00000
F11 F 0.55304 0.81734 0.05799 1.00000
F12 F 0.44696 0.18266 0.94201 1.00000
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