Sr2Cu6P5
Alexandria ALEXAlex-ID: agm005256948 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C6_16_spg139
SrCu3P2 CuP2 SrP3
2024-10-08 14:53:54
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005256948).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005256948
data_agm005256948
_cell_length_a 4.11290
_cell_length_b 4.11290
_cell_length_c 12.69880
_cell_angle_alpha 99.31954
_cell_angle_beta 99.31954
_cell_angle_gamma 90.00000
_cell_volume 209.10260
_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 0.64886 0.64886 0.29772 1.00000
Sr2 Sr 0.35114 0.35114 0.70228 1.00000
Cu1 Cu 0.94789 0.44789 0.89579 1.00000
Cu2 Cu 0.44789 0.94789 0.89579 1.00000
Cu3 Cu 0.05211 0.55211 0.10421 1.00000
Cu4 Cu 0.55211 0.05211 0.10421 1.00000
Cu5 Cu 0.25000 0.75000 0.50000 1.00000
Cu6 Cu 0.75000 0.25000 0.50000 1.00000
P1 P 0.50000 0.50000 0.00000 1.00000
P2 P 0.89611 0.89611 0.79222 1.00000
P3 P 0.10389 0.10389 0.20778 1.00000
P4 P 0.80179 0.80179 0.60357 1.00000
P5 P 0.19821 0.19821 0.39643 1.00000
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