Zr2C2Cl
Alexandria ALEXAlex-ID: agm002201840 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_127_spg15
Zr2CCl2 ZrC C
2023-03-24 18:02:35.114793
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002201840).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm002201840
data_agm002201840
_cell_length_a 3.95876
_cell_length_b 6.11505
_cell_length_c 7.13707
_cell_angle_alpha 103.09550
_cell_angle_beta 106.10345
_cell_angle_gamma 90.00076
_cell_volume 161.31278
_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
C1 C 0.34283 0.51414 0.42323 1.00000
C2 C 0.91962 0.98586 0.57677 1.00000
C3 C 0.65717 0.48585 0.57677 1.00000
C4 C 0.08038 0.01414 0.42323 1.00000
Zr1 Zr 0.49593 0.85972 0.66839 1.00000
Zr2 Zr 0.17245 0.35972 0.66838 1.00000
Zr3 Zr 0.50407 0.14027 0.33161 1.00000
Zr4 Zr 0.82755 0.64028 0.33162 1.00000
Cl1 Cl 0.65735 0.25002 0.00002 1.00000
Cl2 Cl 0.34265 0.74997 0.99998 1.00000
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