Sc(O3F)2
Alexandria ALEXAlex-ID: agm005774575 · 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
AB2C6_317_spg12
Sc(O3F)2
2023-07-09 01:59:01.032072
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005774575).
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 agm005774575
data_agm005774575
_cell_length_a 3.26042
_cell_length_b 7.07426
_cell_length_c 6.60990
_cell_angle_alpha 118.73773
_cell_angle_beta 93.83377
_cell_angle_gamma 93.17410
_cell_volume 132.71113
_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
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
O1 O 0.92446 0.58761 0.27571 1.00000
O2 O 0.07554 0.41239 0.72429 1.00000
O3 O 0.87856 0.72730 0.65702 1.00000
O4 O 0.94439 0.25878 0.52500 1.00000
O5 O 0.05561 0.74122 0.47500 1.00000
O6 O 0.12144 0.27270 0.34298 1.00000
F1 F 0.50329 0.87616 0.08812 1.00000
F2 F 0.49671 0.12384 0.91188 1.00000
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