RbPa5Mn3
Alexandria ALEXAlex-ID: agm072334751 · 空间群: P6/mmm (#191)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_1064_spg191
Pa7Mn3 Rb PaMn
2024-09-25 22:00:57.205027
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072334751).
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 agm072334751
data_agm072334751
_cell_length_a 5.49464
_cell_length_b 5.49469
_cell_length_c 9.86312
_cell_angle_alpha 90.00230
_cell_angle_beta 90.00013
_cell_angle_gamma 120.00867
_cell_volume 257.86300
_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 0.99999 0.00011 0.00021 1.00000
Pa1 Pa 0.00006 0.00014 0.49990 1.00000
Pa2 Pa 0.33330 0.66682 0.70966 1.00000
Pa3 Pa 0.66650 0.33331 0.29024 1.00000
Pa4 Pa 0.66670 0.33340 0.70968 1.00000
Pa5 Pa 0.33316 0.66660 0.29026 1.00000
Mn1 Mn 0.00002 0.50012 0.49997 1.00000
Mn2 Mn 0.50006 0.50014 0.49998 1.00000
Mn3 Mn 0.50005 0.00011 0.49996 1.00000
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