Nd4P2Cl3
Alexandria ALEXAlex-ID: agm005694550 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_352_spg164
Nd3P2Cl Nd2PCl2 Nd
2023-06-27 22:39:21.374465
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694550).
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 agm005694550
data_agm005694550
_cell_length_a 4.11962
_cell_length_b 4.11963
_cell_length_c 17.17418
_cell_angle_alpha 90.05386
_cell_angle_beta 89.94614
_cell_angle_gamma 120.00114
_cell_volume 252.41593
_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
Nd1 Nd 0.33365 0.66635 0.88411 1.00000
Nd2 Nd 0.99921 0.00079 0.29714 1.00000
Nd3 Nd 0.00079 0.99921 0.70286 1.00000
Nd4 Nd 0.66635 0.33365 0.11589 1.00000
P1 P 0.66721 0.33279 0.79592 1.00000
P2 P 0.33279 0.66721 0.20408 1.00000
Cl1 Cl 0.66563 0.33437 0.39509 1.00000
Cl2 Cl 0.00000 0.00000 0.00000 1.00000
Cl3 Cl 0.33437 0.66563 0.60491 1.00000
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