Pa3TeS3
Alexandria ALEXAlex-ID: agm003548802 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_293_spg148
Pa5S6 Pa2Te2S Pa2S3
2022-04-04 10:38:28.772255
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003548802).
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 agm003548802
data_agm003548802
_cell_length_a 7.79574
_cell_length_b 7.79574
_cell_length_c 8.46209
_cell_angle_alpha 62.57241
_cell_angle_beta 62.57241
_cell_angle_gamma 60.00000
_cell_volume 377.14773
_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
Pa1 Pa 0.28969 0.49951 0.30205 1.00000
Pa2 Pa 0.90875 0.28969 0.30205 1.00000
Pa3 Pa 0.49951 0.90875 0.30205 1.00000
Pa4 Pa 0.50049 0.09125 0.69795 1.00000
Pa5 Pa 0.09125 0.71031 0.69795 1.00000
Pa6 Pa 0.71031 0.50049 0.69795 1.00000
Te1 Te 0.33509 0.33509 0.99473 1.00000
Te2 Te 0.66491 0.66491 0.00527 1.00000
S1 S 0.35461 0.85070 0.67927 1.00000
S2 S 0.85070 0.11542 0.67927 1.00000
S3 S 0.11542 0.35461 0.67927 1.00000
S4 S 0.88458 0.64539 0.32073 1.00000
S5 S 0.14930 0.88458 0.32073 1.00000
S6 S 0.64539 0.14930 0.32073 1.00000
获取直接链接