KZr(CuCl4)2
Alexandria ALEXAlex-ID: agm068033737 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_403_spg2
K2ZrCl6 ZrCl4 Cu3Cl4 CuCl2
2025-02-07 01:31:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm068033737).
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}
}
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# CIF generated by HEAS from Alexandria entry agm068033737
data_agm068033737
_cell_length_a 6.51200
_cell_length_b 7.98815
_cell_length_c 8.75675
_cell_angle_alpha 68.48973
_cell_angle_beta 80.89602
_cell_angle_gamma 78.22353
_cell_volume 413.12753
_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
K1 K 0.00000 0.00000 0.50000 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.98953 0.38747 0.67867 1.00000
Cu2 Cu 0.01047 0.61253 0.32133 1.00000
Cl1 Cl 0.24560 0.84417 0.22447 1.00000
Cl2 Cl 0.82160 0.71965 0.09936 1.00000
Cl3 Cl 0.75175 0.12930 0.18508 1.00000
Cl4 Cl 0.75440 0.15583 0.77553 1.00000
Cl5 Cl 0.17840 0.28035 0.90064 1.00000
Cl6 Cl 0.24825 0.87070 0.81492 1.00000
Cl7 Cl 0.78988 0.64690 0.54572 1.00000
Cl8 Cl 0.21012 0.35310 0.45428 1.00000
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