Rb3PPd
Alexandria ALEXAlex-ID: agm003730133 · 空间群: P2_13 (#198)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_315_spg198
Rb2P2Pd Rb2P2Pd3 Rb
2022-04-16 15:55:37.277378
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003730133).
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 agm003730133
data_agm003730133
_cell_length_a 8.54092
_cell_length_b 8.54092
_cell_length_c 8.54092
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 623.03778
_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 0.13772 0.19167 0.45196 1.00000
Rb2 Rb 0.36228 0.80833 0.95196 1.00000
Rb3 Rb 0.86228 0.69167 0.04804 1.00000
Rb4 Rb 0.45196 0.13772 0.19167 1.00000
Rb5 Rb 0.63772 0.30833 0.54804 1.00000
Rb6 Rb 0.95196 0.36228 0.80833 1.00000
Rb7 Rb 0.04804 0.86228 0.69167 1.00000
Rb8 Rb 0.54804 0.63772 0.30833 1.00000
Rb9 Rb 0.19167 0.45196 0.13772 1.00000
Rb10 Rb 0.69167 0.04804 0.86228 1.00000
Rb11 Rb 0.30833 0.54804 0.63772 1.00000
Rb12 Rb 0.80833 0.95196 0.36228 1.00000
P1 P 0.06931 0.06931 0.06931 1.00000
P2 P 0.43069 0.93069 0.56931 1.00000
P3 P 0.93069 0.56931 0.43069 1.00000
P4 P 0.56931 0.43069 0.93069 1.00000
Pd1 Pd 0.67446 0.67446 0.67446 1.00000
Pd2 Pd 0.82554 0.32554 0.17446 1.00000
Pd3 Pd 0.32554 0.17446 0.82554 1.00000
Pd4 Pd 0.17446 0.82554 0.32554 1.00000
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