Ca3NCl3
Alexandria ALEXAlex-ID: agm003543293 · 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
AB3C3_326_spg12
Ca2NCl CaCl2
2022-04-03 05:21:09.177243
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003543293).
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 agm003543293
data_agm003543293
_cell_length_a 7.36606
_cell_length_b 7.36606
_cell_length_c 7.18602
_cell_angle_alpha 95.72893
_cell_angle_beta 95.72893
_cell_angle_gamma 115.07570
_cell_volume 346.99474
_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 0.90569 0.90569 0.17619 1.00000
Ca2 Ca 0.82371 0.54576 0.73841 1.00000
Ca3 Ca 0.54576 0.82371 0.73841 1.00000
Ca4 Ca 0.17629 0.45424 0.26159 1.00000
Ca5 Ca 0.45424 0.17629 0.26159 1.00000
Ca6 Ca 0.09431 0.09431 0.82381 1.00000
N1 N 0.81825 0.81825 0.86148 1.00000
N2 N 0.18175 0.18175 0.13852 1.00000
Cl1 Cl 0.62613 0.62613 0.35758 1.00000
Cl2 Cl 0.18713 0.81287 0.50000 1.00000
Cl3 Cl 0.81287 0.18713 0.50000 1.00000
Cl4 Cl 0.26439 0.73561 0.00000 1.00000
Cl5 Cl 0.73561 0.26439 0.00000 1.00000
Cl6 Cl 0.37387 0.37387 0.64242 1.00000
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