AlS4Br
Alexandria ALEXAlex-ID: agm005745003 · 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
ABC4_2639_spg15
AlSBr S8Br Al2S3
2023-07-27 03:19:04.646969
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005745003).
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 agm005745003
data_agm005745003
_cell_length_a 5.89944
_cell_length_b 5.27213
_cell_length_c 15.33507
_cell_angle_alpha 80.10130
_cell_angle_beta 83.06119
_cell_angle_gamma 45.35123
_cell_volume 334.27200
_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 0.75001 0.87616 0.24771 1.00000
Al2 Al 0.24999 0.12384 0.75229 1.00000
S1 S 0.09485 0.58018 0.37253 1.00000
S2 S 0.09480 0.70501 0.12277 1.00000
S3 S 0.59485 0.95272 0.62747 1.00000
S4 S 0.59480 0.82778 0.87722 1.00000
S5 S 0.90515 0.41982 0.62747 1.00000
S6 S 0.40515 0.04728 0.37253 1.00000
S7 S 0.90520 0.29499 0.87723 1.00000
S8 S 0.40520 0.17222 0.12278 1.00000
Br1 Br 0.74999 0.37616 0.24766 1.00000
Br2 Br 0.25001 0.62384 0.75234 1.00000
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