PaNbP3
Alexandria ALEXAlex-ID: agm003717366 · 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
ABC3_928_spg12
PaP2 NbP
2022-04-16 15:38:18.777983
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003717366).
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 agm003717366
data_agm003717366
_cell_length_a 5.23111
_cell_length_b 6.97560
_cell_length_c 5.94823
_cell_angle_alpha 107.42570
_cell_angle_beta 90.11940
_cell_angle_gamma 111.98687
_cell_volume 190.42198
_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 0.38815 0.77674 0.64639 1.00000
Pa2 Pa 0.61185 0.22326 0.35361 1.00000
Nb1 Nb 0.16668 0.33463 0.95556 1.00000
Nb2 Nb 0.83332 0.66537 0.04444 1.00000
P1 P 0.17076 0.34075 0.54867 1.00000
P2 P 0.62468 0.24951 0.86880 1.00000
P3 P 0.04391 0.08807 0.21435 1.00000
P4 P 0.82924 0.65925 0.45133 1.00000
P5 P 0.95609 0.91193 0.78565 1.00000
P6 P 0.37532 0.75049 0.13120 1.00000
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