LaAuS2
Alexandria ALEXAlex-ID: agm003138024 · 空间群: Pnnm (#58)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_68_spg31
Au2S La10S19 Au
2015-07-07 17:48:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003138024).
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 agm003138024
data_agm003138024
_cell_length_a 4.46890
_cell_length_b 7.34844
_cell_length_c 7.71964
_cell_angle_alpha 90.00066
_cell_angle_beta 125.31537
_cell_angle_gamma 89.99941
_cell_volume 206.85862
_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
S1 S 0.64384 0.97671 0.72281 1.00000
S2 S 0.64426 0.09712 0.22296 1.00000
S3 S 0.23981 0.47672 0.81771 1.00000
S4 S 0.23939 0.59710 0.31755 1.00000
Au1 Au 0.94203 0.28691 0.52035 1.00000
Au2 Au 0.94164 0.78692 0.02019 1.00000
La1 La 0.94163 0.78684 0.52022 1.00000
La2 La 0.94198 0.28683 0.02025 1.00000
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