Sm5B2(O2F3)3
Alexandria ALEXAlex-ID: agm008658752 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C6D9_0_spg15
SmF3 SmBO3
2024-10-26 10:17:40.941763
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008658752).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm008658752
data_agm008658752
_cell_length_a 10.96503
_cell_length_b 10.96503
_cell_length_c 8.46230
_cell_angle_alpha 80.53665
_cell_angle_beta 80.53665
_cell_angle_gamma 33.49040
_cell_volume 553.08254
_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 0.81278 0.57550 0.18311 1.00000
Sm2 Sm 0.42450 0.18722 0.31689 1.00000
Sm3 Sm 0.18722 0.42450 0.81689 1.00000
Sm4 Sm 0.57550 0.81278 0.68311 1.00000
Sm5 Sm 0.99879 0.22138 0.59960 1.00000
Sm6 Sm 0.77862 0.00121 0.90040 1.00000
Sm7 Sm 0.00121 0.77862 0.40040 1.00000
Sm8 Sm 0.22138 0.99879 0.09960 1.00000
Sm9 Sm 0.60277 0.39723 0.25000 1.00000
Sm10 Sm 0.39723 0.60277 0.75000 1.00000
B1 B 0.51536 0.70780 0.44089 1.00000
B2 B 0.29220 0.48464 0.05911 1.00000
B3 B 0.48464 0.29220 0.55911 1.00000
B4 B 0.70780 0.51536 0.94089 1.00000
O1 O 0.35679 0.82790 0.56538 1.00000
O2 O 0.17210 0.64321 0.93462 1.00000
O3 O 0.64321 0.17210 0.43462 1.00000
O4 O 0.82790 0.35679 0.06538 1.00000
O5 O 0.71380 0.60114 0.46381 1.00000
O6 O 0.39886 0.28620 0.03619 1.00000
O7 O 0.28620 0.39886 0.53619 1.00000
O8 O 0.60114 0.71380 0.96381 1.00000
O9 O 0.69675 0.48969 0.79089 1.00000
O10 O 0.51031 0.30325 0.70911 1.00000
O11 O 0.30325 0.51031 0.20911 1.00000
O12 O 0.48969 0.69675 0.29089 1.00000
F1 F 0.13492 0.28725 0.02101 1.00000
F2 F 0.71275 0.86508 0.47899 1.00000
F3 F 0.86508 0.71275 0.97899 1.00000
F4 F 0.28725 0.13492 0.52101 1.00000
F5 F 0.21274 0.05126 0.81888 1.00000
F6 F 0.94874 0.78726 0.68112 1.00000
F7 F 0.78726 0.94874 0.18112 1.00000
F8 F 0.05126 0.21274 0.31888 1.00000
F9 F 0.97895 0.02105 0.25000 1.00000
F10 F 0.02105 0.97895 0.75000 1.00000
F11 F 0.49176 0.95162 0.20963 1.00000
F12 F 0.04838 0.50824 0.29037 1.00000
F13 F 0.50824 0.04838 0.79037 1.00000
F14 F 0.95162 0.49176 0.70963 1.00000
F15 F 0.70768 0.35424 0.52296 1.00000
F16 F 0.64576 0.29232 0.97704 1.00000
F17 F 0.29232 0.64576 0.47704 1.00000
F18 F 0.35424 0.70768 0.02296 1.00000
