CaCN2Cl
Alexandria ALEXAlex-ID: agm005014533 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_1615_spg11
Ca(NCl)2 CaCN2 C
2022-07-04 01:57:14.577510
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005014533).
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 agm005014533
data_agm005014533
_cell_length_a 4.24169
_cell_length_b 6.75932
_cell_length_c 6.85891
_cell_angle_alpha 79.39882
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 193.29467
_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 0.75000 0.22379 0.61655 1.00000
Ca2 Ca 0.25000 0.77621 0.38345 1.00000
C1 C 0.25000 0.94904 0.83300 1.00000
C2 C 0.75000 0.05096 0.16700 1.00000
N1 N 0.75000 0.04951 0.98304 1.00000
N2 N 0.25000 0.95049 0.01696 1.00000
N3 N 0.25000 0.96575 0.65431 1.00000
N4 N 0.75000 0.03425 0.34569 1.00000
Cl1 Cl 0.75000 0.54514 0.29062 1.00000
Cl2 Cl 0.25000 0.45486 0.70938 1.00000
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