Pa6BiN12
Alexandria ALEXAlex-ID: agm006124658 · 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
AB6C12_2_spg148
BiN Pa7N12 N2
2023-08-26 02:50:31.298334
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006124658).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006124658
data_agm006124658
_cell_length_a 6.65906
_cell_length_b 6.65906
_cell_length_c 6.65906
_cell_angle_alpha 99.49862
_cell_angle_beta 99.49863
_cell_angle_gamma 99.49863
_cell_volume 281.57592
_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
Pa1 Pa 0.13773 0.29737 0.59905 1.00000
Pa2 Pa 0.70263 0.40095 0.86227 1.00000
Pa3 Pa 0.40095 0.86227 0.70263 1.00000
Pa4 Pa 0.86227 0.70263 0.40095 1.00000
Pa5 Pa 0.29737 0.59905 0.13773 1.00000
Pa6 Pa 0.59905 0.13773 0.29737 1.00000
Bi1 Bi 0.00000 0.00000 0.00000 1.00000
N1 N 0.43327 0.17593 0.59072 1.00000
N2 N 0.17593 0.59072 0.43327 1.00000
N3 N 0.59072 0.43327 0.17593 1.00000
N4 N 0.56673 0.82407 0.40928 1.00000
N5 N 0.82407 0.40928 0.56673 1.00000
N6 N 0.40928 0.56673 0.82407 1.00000
N7 N 0.06845 0.93528 0.67470 1.00000
N8 N 0.32530 0.93155 0.06472 1.00000
N9 N 0.06472 0.32530 0.93155 1.00000
N10 N 0.93155 0.06472 0.32530 1.00000
N11 N 0.67470 0.06845 0.93528 1.00000
N12 N 0.93528 0.67470 0.06845 1.00000
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