Al11S16
Alexandria ALEXAlex-ID: agm007752899 · 空间群: P-4m2 (#115)
基础信息
组成
能量与稳定性
电子结构
其他信息
A11B16_2_spg115
Al2S3 Al
2025-02-22 14:54:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007752899).
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 agm007752899
data_agm007752899
_cell_length_a 7.08934
_cell_length_b 7.08934
_cell_length_c 10.02754
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 503.97131
_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 0.74956 0.50000 0.36508 1.00000
Al2 Al 0.27193 0.00000 0.87494 1.00000
Al3 Al 0.25044 0.50000 0.36508 1.00000
Al4 Al 0.72807 0.00000 0.87494 1.00000
Al5 Al 0.50000 0.25044 0.63492 1.00000
Al6 Al 0.00000 0.72807 0.12506 1.00000
Al7 Al 0.50000 0.74956 0.63492 1.00000
Al8 Al 0.00000 0.27193 0.12506 1.00000
Al9 Al 0.00000 0.00000 0.50000 1.00000
Al10 Al 0.50000 0.00000 0.24511 1.00000
Al11 Al 0.00000 0.50000 0.75489 1.00000
S1 S 0.73705 0.00000 0.62878 1.00000
S2 S 0.23976 0.50000 0.13379 1.00000
S3 S 0.26295 0.00000 0.62878 1.00000
S4 S 0.76024 0.50000 0.13379 1.00000
S5 S 0.50000 0.76024 0.86621 1.00000
S6 S 0.00000 0.26295 0.37122 1.00000
S7 S 0.50000 0.23976 0.86621 1.00000
S8 S 0.00000 0.73705 0.37122 1.00000
S9 S 0.26322 0.50000 0.61538 1.00000
S10 S 0.76947 0.00000 0.11807 1.00000
S11 S 0.73678 0.50000 0.61538 1.00000
S12 S 0.23053 0.00000 0.11807 1.00000
S13 S 0.50000 0.73678 0.38462 1.00000
S14 S 0.00000 0.23053 0.88193 1.00000
S15 S 0.50000 0.26322 0.38462 1.00000
S16 S 0.00000 0.76947 0.88193 1.00000
