Rb6CuP8
Alexandria ALEXAlex-ID: agm072149227 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_118_spg148
Rb2CuP Rb3Cu3P2 Rb2P3
2024-10-07 06:42:27.397136
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072149227).
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 agm072149227
data_agm072149227
_cell_length_a 8.61637
_cell_length_b 6.90476
_cell_length_c 9.07243
_cell_angle_alpha 102.02322
_cell_angle_beta 74.27907
_cell_angle_gamma 98.79094
_cell_volume 505.49636
_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
Rb1 Rb 0.04847 0.33575 0.28445 1.00000
Rb2 Rb 0.64366 0.38916 0.12135 1.00000
Rb3 Rb 0.32314 0.85091 0.82367 1.00000
Rb4 Rb 0.31500 0.88913 0.31274 1.00000
Rb5 Rb 0.71977 0.83571 0.47601 1.00000
Rb6 Rb 0.04030 0.37382 0.77373 1.00000
Cu1 Cu 0.68168 0.61190 0.79838 1.00000
P1 P 0.45142 0.29159 0.54391 1.00000
P2 P 0.91188 0.93327 0.05306 1.00000
P3 P 0.70263 0.34718 0.59303 1.00000
P4 P 0.48046 0.34726 0.79271 1.00000
P5 P 0.35898 0.51234 0.46779 1.00000
P6 P 0.66079 0.87713 0.00365 1.00000
P7 P 0.88302 0.87696 0.80419 1.00000
P8 P 0.00439 0.71288 0.12958 1.00000
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