La3S13
Alexandria ALEXAlex-ID: agm007809317 · 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
A3B13_17_spg38
LaS2 LaS10
2024-04-11 00:17:20.656425
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007809317).
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 agm007809317
data_agm007809317
_cell_length_a 6.21360
_cell_length_b 5.82505
_cell_length_c 11.55510
_cell_angle_alpha 92.17136
_cell_angle_beta 91.23320
_cell_angle_gamma 100.13131
_cell_volume 411.24544
_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 0.98122 0.95966 0.30793 1.00000
La2 La 0.72448 0.30514 0.00537 1.00000
La3 La 0.00783 0.98662 0.68737 1.00000
S1 S 0.49871 0.03038 0.21150 1.00000
S2 S 0.58664 0.38859 0.23977 1.00000
S3 S 0.92956 0.44093 0.24698 1.00000
S4 S 0.84812 0.85279 0.04225 1.00000
S5 S 0.23203 0.29719 0.99493 1.00000
S6 S 0.13414 0.94729 0.94630 1.00000
S7 S 0.54205 0.04108 0.78465 1.00000
S8 S 0.59519 0.40007 0.76758 1.00000
S9 S 0.93656 0.48067 0.77260 1.00000
S10 S 0.76515 0.13674 0.49956 1.00000
S11 S 0.70936 0.78399 0.49838 1.00000
S12 S 0.28302 0.15141 0.49860 1.00000
S13 S 0.22592 0.79746 0.49624 1.00000
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