AlSF
Alexandria ALEXAlex-ID: agm005647705 · 空间群: P-6m2 (#187)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_948_spg187
Al2S3 AlF3
2023-06-17 08:02:28.754929
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005647705).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005647705
data_agm005647705
_cell_length_a 3.98759
_cell_length_b 6.90942
_cell_length_c 3.74430
_cell_angle_alpha 89.99972
_cell_angle_beta 90.00043
_cell_angle_gamma 90.01875
_cell_volume 103.16276
_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
Al1 Al 0.65691 0.42893 0.62781 1.00000
Al2 Al 0.15685 0.92896 0.62826 1.00000
S1 S 0.15697 0.59566 0.62817 1.00000
S2 S 0.65693 0.09564 0.62793 1.00000
F1 F 0.15677 0.92888 0.12818 1.00000
F2 F 0.65678 0.42875 0.12794 1.00000
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