Rb8Na6P
Alexandria ALEXAlex-ID: agm072199246 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_61_spg2
Na3P Rb Na
2024-10-06 19:32:03.517509
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072199246).
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 agm072199246
data_agm072199246
_cell_length_a 9.57194
_cell_length_b 9.57194
_cell_length_c 9.57194
_cell_angle_alpha 87.87432
_cell_angle_beta 87.87432
_cell_angle_gamma 87.87432
_cell_volume 875.23304
_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 0.20545 0.20545 0.20545 1.00000
Rb2 Rb 0.79455 0.79455 0.79455 1.00000
Rb3 Rb 0.81766 0.08062 0.31118 1.00000
Rb4 Rb 0.31118 0.81766 0.08062 1.00000
Rb5 Rb 0.08062 0.31118 0.81766 1.00000
Rb6 Rb 0.18234 0.91938 0.68882 1.00000
Rb7 Rb 0.68882 0.18234 0.91938 1.00000
Rb8 Rb 0.91938 0.68882 0.18234 1.00000
Na1 Na 0.22395 0.53675 0.47581 1.00000
Na2 Na 0.47581 0.22395 0.53675 1.00000
Na3 Na 0.53675 0.47581 0.22395 1.00000
Na4 Na 0.77605 0.46325 0.52419 1.00000
Na5 Na 0.52419 0.77605 0.46325 1.00000
Na6 Na 0.46325 0.52419 0.77605 1.00000
P1 P 0.00000 0.00000 0.00000 1.00000
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