Pa2H5N2
Alexandria ALEXAlex-ID: agm007140223 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_1525_spg1
H9N PaH4 PaH2N
2024-01-27 21:33:18.015483
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007140223).
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 agm007140223
data_agm007140223
_cell_length_a 3.58961
_cell_length_b 6.80722
_cell_length_c 7.93052
_cell_angle_alpha 76.81325
_cell_angle_beta 78.93745
_cell_angle_gamma 76.98254
_cell_volume 181.79877
_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 0.71446 0.65962 0.78393 1.00000
Pa2 Pa 0.28781 0.28843 0.08413 1.00000
Pa3 Pa 0.39853 0.56527 0.41969 1.00000
Pa4 Pa 0.99623 0.17637 0.71683 1.00000
H1 H 0.21426 0.82559 0.60639 1.00000
H2 H 0.30410 0.88499 0.10737 1.00000
H3 H 0.56937 0.99268 0.72868 1.00000
H4 H 0.45584 0.05802 0.41990 1.00000
H5 H 0.97689 0.93070 0.27068 1.00000
H6 H 0.88114 0.14011 0.99662 1.00000
H7 H 0.80219 0.71937 0.49265 1.00000
H8 H 0.77137 0.20496 0.40213 1.00000
H9 H 0.77649 0.65656 0.09597 1.00000
H10 H 0.09683 0.83059 0.87972 1.00000
N1 N 0.27233 0.91680 0.23205 1.00000
N2 N 0.47326 0.21126 0.40474 1.00000
N3 N 0.34934 0.41216 0.75553 1.00000
N4 N 0.65956 0.52653 0.10299 1.00000
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