SrOF3
Alexandria ALEXAlex-ID: agm005779447 · 空间群: P2/c (#13)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_8608_spg13
OF SrF2
2023-07-05 16:26:46.150085
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005779447).
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 agm005779447
data_agm005779447
_cell_length_a 7.59467
_cell_length_b 4.59347
_cell_length_c 11.16075
_cell_angle_alpha 91.23218
_cell_angle_beta 90.00001
_cell_angle_gamma 90.00001
_cell_volume 389.26260
_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
Sr1 Sr 0.73216 0.00217 0.89588 1.00000
Sr2 Sr 0.26784 0.50217 0.39588 1.00000
Sr3 Sr 0.73216 0.49783 0.60412 1.00000
Sr4 Sr 0.26784 0.99783 0.10412 1.00000
O1 O 0.30511 0.12005 0.74875 1.00000
O2 O 0.30511 0.37995 0.75125 1.00000
O3 O 0.69489 0.62005 0.24875 1.00000
O4 O 0.69489 0.87995 0.25125 1.00000
F1 F 0.97171 0.69308 0.46563 1.00000
F2 F 0.02829 0.19308 0.96563 1.00000
F3 F 0.27293 0.49987 0.17332 1.00000
F4 F 0.40288 0.95177 0.90222 1.00000
F5 F 0.72707 0.99987 0.67332 1.00000
F6 F 0.02829 0.30692 0.53437 1.00000
F7 F 0.40288 0.54823 0.59778 1.00000
F8 F 0.27293 0.00013 0.32668 1.00000
F9 F 0.59712 0.04823 0.09778 1.00000
F10 F 0.72707 0.50013 0.82668 1.00000
F11 F 0.97171 0.80692 0.03437 1.00000
F12 F 0.59712 0.45177 0.40222 1.00000
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