Pa(S3I)2
Alexandria ALEXAlex-ID: agm005776091 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_3344_spg2
S5I3 PaS4I S8I
2023-07-13 08:16:50.529365
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005776091).
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 agm005776091
data_agm005776091
_cell_length_a 4.41684
_cell_length_b 16.97856
_cell_length_c 11.52042
_cell_angle_alpha 158.99899
_cell_angle_beta 68.78359
_cell_angle_gamma 102.38325
_cell_volume 268.22366
_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 0.00000 0.00000 0.00000 1.00000
S1 S 0.65993 0.56442 0.29916 1.00000
S2 S 0.34007 0.43558 0.70084 1.00000
S3 S 0.54570 0.73388 0.70892 1.00000
S4 S 0.98011 0.28463 0.59004 1.00000
S5 S 0.01989 0.71537 0.40996 1.00000
S6 S 0.45430 0.26612 0.29108 1.00000
I1 I 0.64919 0.93793 0.20696 1.00000
I2 I 0.35081 0.06207 0.79304 1.00000
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