Pa4S8I
Alexandria ALEXAlex-ID: agm006049129 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_194_spg8
PaS2I PaS2
2023-08-30 23:22:26.154326
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006049129).
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 agm006049129
data_agm006049129
_cell_length_a 4.21356
_cell_length_b 10.47274
_cell_length_c 8.47048
_cell_angle_alpha 76.62724
_cell_angle_beta 75.59819
_cell_angle_gamma 78.39473
_cell_volume 348.10276
_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 0.39237 0.86339 0.35188 1.00000
Pa2 Pa 0.88569 0.47837 0.75025 1.00000
Pa3 Pa 0.14568 0.52505 0.18359 1.00000
Pa4 Pa 0.63912 0.13995 0.58181 1.00000
S1 S 0.10394 0.32285 0.46927 1.00000
S2 S 0.58102 0.68712 0.15083 1.00000
S3 S 0.45044 0.31632 0.78281 1.00000
S4 S 0.92754 0.68048 0.46443 1.00000
S5 S 0.83032 0.03208 0.30728 1.00000
S6 S 0.26945 0.61887 0.84224 1.00000
S7 S 0.20114 0.97127 0.62645 1.00000
S8 S 0.76194 0.38452 0.09161 1.00000
I1 I 0.51565 0.00179 0.96690 1.00000
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