La2S17
Alexandria ALEXAlex-ID: agm040692041 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B17_54_spg1
LaS2 LaS10
2025-01-29 14:08:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040692041).
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
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# CIF generated by HEAS from Alexandria entry agm040692041
data_agm040692041
_cell_length_a 7.50129
_cell_length_b 8.71393
_cell_length_c 8.62685
_cell_angle_alpha 117.35461
_cell_angle_beta 96.40999
_cell_angle_gamma 89.67846
_cell_volume 497.04649
_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
La1 La 0.00542 0.27073 0.25806 1.00000
La2 La 0.00112 0.73883 0.74342 1.00000
S1 S 0.73123 0.18045 0.69367 1.00000
S2 S 0.20856 0.43675 0.69986 1.00000
S3 S 0.49786 0.07247 0.94037 1.00000
S4 S 0.81704 0.57591 0.39177 1.00000
S5 S 0.30834 0.72105 0.25289 1.00000
S6 S 0.27982 0.00633 0.03267 1.00000
S7 S 0.91023 0.61934 0.01977 1.00000
S8 S 0.98784 0.97192 0.36560 1.00000
S9 S 0.43519 0.42512 0.87094 1.00000
S10 S 0.55179 0.07716 0.48147 1.00000
S11 S 0.78324 0.43453 0.52690 1.00000
S12 S 0.27157 0.53335 0.53277 1.00000
S13 S 0.51491 0.65265 0.07621 1.00000
S14 S 0.44649 0.85101 0.49156 1.00000
S15 S 0.02996 0.40657 0.99757 1.00000
S16 S 0.98409 0.04784 0.61892 1.00000
S17 S 0.73537 0.97798 0.00555 1.00000
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