SbSe2F
Alexandria ALEXAlex-ID: agm003630697 · 空间群: Pnna (#52)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_1347_spg52
Sb2Se3 Se SbF3
2022-04-14 10:47:41.134227
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003630697).
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 agm003630697
data_agm003630697
_cell_length_a 5.19884
_cell_length_b 7.76335
_cell_length_c 10.30435
_cell_angle_alpha 89.93486
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 415.88794
_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
Sb1 Sb 0.99925 0.24997 0.58652 1.00000
Sb2 Sb 0.00075 0.75003 0.41348 1.00000
Sb3 Sb 0.49925 0.25003 0.91348 1.00000
Sb4 Sb 0.50075 0.74997 0.08652 1.00000
Se1 Se 0.84901 0.95025 0.91979 1.00000
Se2 Se 0.15099 0.04975 0.08021 1.00000
Se3 Se 0.34901 0.54975 0.58021 1.00000
Se4 Se 0.65099 0.45025 0.41979 1.00000
Se5 Se 0.84906 0.45055 0.08035 1.00000
Se6 Se 0.15094 0.54945 0.91965 1.00000
Se7 Se 0.34906 0.04945 0.41965 1.00000
Se8 Se 0.65094 0.95055 0.58035 1.00000
F1 F 0.24993 0.66192 0.25035 1.00000
F2 F 0.75007 0.33808 0.74965 1.00000
F3 F 0.74993 0.83808 0.24965 1.00000
F4 F 0.25007 0.16192 0.75035 1.00000
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