SrPm(CuS2)2
Alexandria ALEXAlex-ID: agm004788043 · 空间群: I-42m (#121)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_368_spg23
SrPmCuS3 CuS
2023-01-30 14:33:34.145568
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004788043).
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 agm004788043
data_agm004788043
_cell_length_a 6.64926
_cell_length_b 6.08898
_cell_length_c 6.08898
_cell_angle_alpha 66.18714
_cell_angle_beta 56.90423
_cell_angle_gamma 56.90423
_cell_volume 171.05205
_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
Sr1 Sr 0.50000 0.50000 0.50000 1.00000
Pm1 Pm 0.00000 0.99999 0.00001 1.00000
Cu1 Cu 0.25001 0.24998 0.24998 1.00000
Cu2 Cu 0.74999 0.75002 0.75002 1.00000
S1 S 0.46033 0.00239 0.53967 1.00000
S2 S 0.00239 0.99761 0.46032 1.00000
S3 S 0.99761 0.53968 0.00239 1.00000
S4 S 0.53967 0.46033 0.99761 1.00000
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