Al2S6Cl
Alexandria ALEXAlex-ID: agm005652406 · 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
AB2C6_1772_spg15
AlS9 AlSCl Al2S3
2023-07-06 11:56:19.270696
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652406).
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 agm005652406
data_agm005652406
_cell_length_a 6.27287
_cell_length_b 6.27287
_cell_length_c 16.12851
_cell_angle_alpha 99.53065
_cell_angle_beta 99.53065
_cell_angle_gamma 57.81218
_cell_volume 527.40460
_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 0.19139 0.48244 0.28749 1.00000
Al2 Al 0.51756 0.80861 0.21251 1.00000
Al3 Al 0.80861 0.51756 0.71251 1.00000
Al4 Al 0.48244 0.19139 0.78749 1.00000
S1 S 0.20259 0.55822 0.43363 1.00000
S2 S 0.44178 0.79741 0.06637 1.00000
S3 S 0.79741 0.44178 0.56637 1.00000
S4 S 0.55822 0.20259 0.93363 1.00000
S5 S 0.11364 0.22666 0.79003 1.00000
S6 S 0.77334 0.88636 0.70997 1.00000
S7 S 0.88636 0.77334 0.20997 1.00000
S8 S 0.22666 0.11364 0.29003 1.00000
S9 S 0.10353 0.83007 0.02885 1.00000
S10 S 0.16993 0.89647 0.47115 1.00000
S11 S 0.89647 0.16993 0.97115 1.00000
S12 S 0.83007 0.10353 0.52885 1.00000
Cl1 Cl 0.54859 0.45141 0.25000 1.00000
Cl2 Cl 0.45141 0.54859 0.75000 1.00000
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