Sc3PaS6
Alexandria ALEXAlex-ID: agm003578331 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_434_spg11
Pa2S3 Sc2S3
2022-04-02 08:32:05.813118
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003578331).
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 agm003578331
data_agm003578331
_cell_length_a 3.74089
_cell_length_b 10.62206
_cell_length_c 10.79940
_cell_angle_alpha 108.87099
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 406.05914
_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
Sc1 Sc 0.75000 0.43935 0.83805 1.00000
Sc2 Sc 0.25000 0.56065 0.16195 1.00000
Sc3 Sc 0.75000 0.67619 0.49940 1.00000
Sc4 Sc 0.25000 0.32381 0.50060 1.00000
Sc5 Sc 0.75000 0.15807 0.08427 1.00000
Sc6 Sc 0.25000 0.84193 0.91573 1.00000
Pa1 Pa 0.75000 0.05090 0.70014 1.00000
Pa2 Pa 0.25000 0.94910 0.29986 1.00000
S1 S 0.75000 0.47873 0.61568 1.00000
S2 S 0.25000 0.52127 0.38432 1.00000
S3 S 0.75000 0.91761 0.09219 1.00000
S4 S 0.25000 0.08239 0.90781 1.00000
S5 S 0.75000 0.39113 0.05979 1.00000
S6 S 0.25000 0.60887 0.94021 1.00000
S7 S 0.75000 0.73440 0.26953 1.00000
S8 S 0.25000 0.26560 0.73047 1.00000
S9 S 0.75000 0.11973 0.46552 1.00000
S10 S 0.25000 0.88027 0.53448 1.00000
S11 S 0.75000 0.80244 0.74760 1.00000
S12 S 0.25000 0.19756 0.25240 1.00000
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