SrCu2PSe4
Alexandria ALEXAlex-ID: agm004774091 · 空间群: I222 (#23)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_681_spg23
Cu3Se2 SrPSe3 Cu
2022-07-19 08:37:36.233769
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004774091).
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 agm004774091
data_agm004774091
_cell_length_a 6.49958
_cell_length_b 6.35508
_cell_length_c 6.35508
_cell_angle_alpha 79.60009
_cell_angle_beta 59.24495
_cell_angle_gamma 59.24495
_cell_volume 192.68707
_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 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.50000 0.66324 0.33676 1.00000
Cu2 Cu 0.50000 0.33676 0.66324 1.00000
P1 P 0.00000 0.50000 0.50000 1.00000
Se1 Se 0.60457 0.51443 0.86124 1.00000
Se2 Se 0.39543 0.13876 0.48557 1.00000
Se3 Se 0.98024 0.48557 0.13876 1.00000
Se4 Se 0.01976 0.86124 0.51443 1.00000
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