Ca(NCl)2
Alexandria ALEXAlex-ID: agm005506767 · 空间群: Cmce (#64)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_1122_spg39
Ca(NCl)2
2023-03-20 11:36:50.093742
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005506767).
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 agm005506767
data_agm005506767
_cell_length_a 6.97908
_cell_length_b 6.97908
_cell_length_c 5.75598
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 114.16105
_cell_volume 255.79973
_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 0.65429 0.84571 0.74988 1.00000
Ca2 Ca 0.15429 0.34571 0.25012 1.00000
N1 N 0.30691 0.19309 0.58946 1.00000
N2 N 0.80691 0.69309 0.41054 1.00000
N3 N 0.50106 0.99894 0.08816 1.00000
N4 N 0.00106 0.49894 0.91184 1.00000
Cl1 Cl 0.51345 0.48655 0.00000 1.00000
Cl2 Cl 0.01345 0.98655 0.00000 1.00000
Cl3 Cl 0.29529 0.70471 0.50000 1.00000
Cl4 Cl 0.79529 0.20471 0.50000 1.00000
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