Sm2Pa2S7
Alexandria ALEXAlex-ID: agm005570030 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C7_82_spg44
Sm2PaS5 PaS2
2023-06-05 03:02:22.628377
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005570030).
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 agm005570030
data_agm005570030
_cell_length_a 3.94811
_cell_length_b 8.54715
_cell_length_c 8.54715
_cell_angle_alpha 60.61892
_cell_angle_beta 76.64635
_cell_angle_gamma 76.64635
_cell_volume 242.16505
_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
Sm1 Sm 0.73956 0.84538 0.67549 1.00000
Sm2 Sm 0.26044 0.32451 0.15462 1.00000
Pa1 Pa 1.00000 0.78613 0.21387 1.00000
Pa2 Pa 0.50000 0.33739 0.66261 1.00000
S1 S 0.81839 0.06647 0.29676 1.00000
S2 S 0.86832 0.41190 0.85145 1.00000
S3 S 0.50000 0.01237 0.98763 1.00000
S4 S 0.60677 0.50221 0.28426 1.00000
S5 S 0.39323 0.71574 0.49779 1.00000
S6 S 0.18161 0.70324 0.93353 1.00000
S7 S 0.13168 0.14855 0.58810 1.00000
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