Al2AsS6
Alexandria ALEXAlex-ID: agm003500331 · 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_691_spg15
AsS2 AsS11 Al2S3
2022-02-23 09:55:13.025750
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003500331).
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 agm003500331
data_agm003500331
_cell_length_a 6.28178
_cell_length_b 8.30155
_cell_length_c 8.30155
_cell_angle_alpha 78.85896
_cell_angle_beta 64.77764
_cell_angle_gamma 64.77764
_cell_volume 354.26521
_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 0.03551 0.62622 0.79729 1.00000
Al2 Al 0.46449 0.20271 0.37378 1.00000
Al3 Al 0.96449 0.37378 0.20271 1.00000
Al4 Al 0.53551 0.79729 0.62622 1.00000
As1 As 0.25000 0.09394 0.90606 1.00000
As2 As 0.75000 0.90606 0.09394 1.00000
S1 S 0.37913 0.63483 0.51112 1.00000
S2 S 0.12087 0.48888 0.36517 1.00000
S3 S 0.62087 0.36517 0.48888 1.00000
S4 S 0.87913 0.51112 0.63483 1.00000
S5 S 0.79394 0.90901 0.35760 1.00000
S6 S 0.70606 0.64240 0.09099 1.00000
S7 S 0.20606 0.09099 0.64240 1.00000
S8 S 0.29394 0.35760 0.90901 1.00000
S9 S 0.22268 0.74574 0.92290 1.00000
S10 S 0.27732 0.07710 0.25426 1.00000
S11 S 0.77732 0.25426 0.07710 1.00000
S12 S 0.72268 0.92290 0.74574 1.00000
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