Pa2C2N6F
Alexandria ALEXAlex-ID: agm004575331 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D6_308_spg2
PaCN3 Pa2F9 N2 C
2022-06-23 08:14:42.087854
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004575331).
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 agm004575331
data_agm004575331
_cell_length_a 5.44081
_cell_length_b 5.32095
_cell_length_c 6.10137
_cell_angle_alpha 118.56718
_cell_angle_beta 98.12487
_cell_angle_gamma 73.23751
_cell_volume 148.53912
_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 0.77363 0.28828 0.76026 1.00000
Pa2 Pa 0.22637 0.71172 0.23974 1.00000
C1 C 0.16429 0.70316 0.76675 1.00000
C2 C 0.83571 0.29684 0.23325 1.00000
N1 N 0.40845 0.64060 0.84712 1.00000
N2 N 0.00484 0.37688 0.15204 1.00000
N3 N 0.08769 0.85250 0.63103 1.00000
N4 N 0.99516 0.62312 0.84796 1.00000
N5 N 0.91231 0.14750 0.36897 1.00000
N6 N 0.59155 0.35940 0.15288 1.00000
F1 F 0.50000 0.00000 0.50000 1.00000
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