LiPaSn2S5
Alexandria ALEXAlex-ID: agm005155331 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_210_spg36
Pa2SnS6 Li3PaS4 SnS
2023-01-09 17:06:28.629714
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005155331).
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 agm005155331
data_agm005155331
_cell_length_a 4.02472
_cell_length_b 8.94095
_cell_length_c 13.20611
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.00712
_cell_volume 463.02623
_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
Li1 Li 0.55635 0.11269 0.95571 1.00000
Li2 Li 0.44365 0.88731 0.45571 1.00000
Pa1 Pa 0.78315 0.56631 0.53063 1.00000
Pa2 Pa 0.21685 0.43369 0.03063 1.00000
Sn1 Sn 0.90822 0.81644 0.77228 1.00000
Sn2 Sn 0.10093 0.20186 0.64234 1.00000
Sn3 Sn 0.09178 0.18356 0.27228 1.00000
Sn4 Sn 0.89907 0.79814 0.14234 1.00000
S1 S 0.36863 0.73725 0.00882 1.00000
S2 S 0.69898 0.39796 0.90526 1.00000
S3 S 0.50675 0.01350 0.78120 1.00000
S4 S 0.26167 0.52333 0.66287 1.00000
S5 S 0.93279 0.86558 0.56487 1.00000
S6 S 0.63137 0.26275 0.50882 1.00000
S7 S 0.30102 0.60204 0.40526 1.00000
S8 S 0.49325 0.98650 0.28120 1.00000
S9 S 0.73833 0.47667 0.16287 1.00000
S10 S 0.06721 0.13442 0.06487 1.00000
获取直接链接