RbLa2(PN3)2
Alexandria ALEXAlex-ID: agm004576216 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D6_23_spg12
RbPN2 La3PN5 RbN3 Rb3P6N11
2022-06-25 19:30:03.047454
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004576216).
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 agm004576216
data_agm004576216
_cell_length_a 6.71435
_cell_length_b 6.59414
_cell_length_c 6.74157
_cell_angle_alpha 114.48094
_cell_angle_beta 89.94032
_cell_angle_gamma 59.45322
_cell_volume 225.25880
_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 0.50000 0.00000 0.50000 1.00000
La1 La 0.82123 0.35762 0.80178 1.00000
La2 La 0.17877 0.64238 0.19822 1.00000
P1 P 0.15625 0.68831 0.75501 1.00000
P2 P 0.84375 0.31169 0.24499 1.00000
N1 N 0.39783 0.59648 0.82997 1.00000
N2 N 0.99328 0.40434 0.17055 1.00000
N3 N 0.07063 0.85979 0.62854 1.00000
N4 N 0.00672 0.59566 0.82945 1.00000
N5 N 0.92937 0.14021 0.37146 1.00000
N6 N 0.60217 0.40352 0.17003 1.00000
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