ZrC8(NCl3)2
Alexandria ALEXAlex-ID: agm005284437 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6D8_7_spg225
CCl4 N2Cl ZrCl4 C
2023-05-07 11:50:35.782586
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005284437).
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 agm005284437
data_agm005284437
_cell_length_a 8.53018
_cell_length_b 8.53018
_cell_length_c 8.53018
_cell_angle_alpha 51.77098
_cell_angle_beta 51.77098
_cell_angle_gamma 51.77098
_cell_volume 353.92603
_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
Zr1 Zr 0.99686 0.99686 0.99686 1.00000
C1 C 0.64650 0.64650 0.93250 1.00000
C2 C 0.64650 0.93250 0.64650 1.00000
C3 C 0.93250 0.64650 0.64650 1.00000
C4 C 0.70326 0.70326 0.70326 1.00000
C5 C 0.34052 0.34052 0.09698 1.00000
C6 C 0.34052 0.09698 0.34052 1.00000
C7 C 0.09698 0.34052 0.34052 1.00000
C8 C 0.30770 0.30770 0.30770 1.00000
N1 N 0.78251 0.78251 0.78251 1.00000
N2 N 0.21160 0.21160 0.21160 1.00000
Cl1 Cl 0.77596 0.77596 0.24656 1.00000
Cl2 Cl 0.22067 0.75709 0.22067 1.00000
Cl3 Cl 0.75709 0.22067 0.22067 1.00000
Cl4 Cl 0.22067 0.22067 0.75709 1.00000
Cl5 Cl 0.77596 0.24656 0.77596 1.00000
Cl6 Cl 0.24656 0.77596 0.77596 1.00000
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