Ca3Np(CdN3)2
Alexandria ALEXAlex-ID: agm004635019 · 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
AB2C3D6_175_spg12
Ca3NpN4 Np4N7 CaN6 Cd
2022-06-28 06:06:25.477887
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635019).
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 agm004635019
data_agm004635019
_cell_length_a 5.93693
_cell_length_b 5.93693
_cell_length_c 5.92729
_cell_angle_alpha 98.24419
_cell_angle_beta 98.24419
_cell_angle_gamma 121.42327
_cell_volume 170.44941
_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
Ca1 Ca 0.17485 0.82515 0.50000 1.00000
Ca2 Ca 0.82515 0.17485 0.50000 1.00000
Ca3 Ca 0.50000 0.50000 0.50000 1.00000
Np1 Np 0.00000 0.00000 0.00000 1.00000
Cd1 Cd 0.32943 0.67057 0.00000 1.00000
Cd2 Cd 0.67057 0.32943 0.00000 1.00000
N1 N 0.91262 0.61776 0.76616 1.00000
N2 N 0.80230 0.80230 0.23345 1.00000
N3 N 0.08738 0.38224 0.23384 1.00000
N4 N 0.61776 0.91262 0.76616 1.00000
N5 N 0.19770 0.19770 0.76655 1.00000
N6 N 0.38224 0.08738 0.23384 1.00000
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