K6ZrCl8
Alexandria ALEXAlex-ID: agm072148013 · 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
AB6C8_1138_spg2
ZrCl2 KCl
2024-10-05 17:27:51.860917
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072148013).
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 agm072148013
data_agm072148013
_cell_length_a 7.81217
_cell_length_b 8.31693
_cell_length_c 8.50021
_cell_angle_alpha 91.27758
_cell_angle_beta 91.44652
_cell_angle_gamma 116.04532
_cell_volume 495.69942
_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 0.00816 0.52953 0.25142 1.00000
K2 K 0.59364 0.79471 0.60605 1.00000
K3 K 0.75148 0.98090 0.14864 1.00000
K4 K 0.99184 0.47047 0.74858 1.00000
K5 K 0.40636 0.20529 0.39395 1.00000
K6 K 0.24852 0.01910 0.85136 1.00000
Zr1 Zr 0.50000 0.50000 0.00000 1.00000
Cl1 Cl 0.82676 0.74436 0.88849 1.00000
Cl2 Cl 0.17324 0.25564 0.11151 1.00000
Cl3 Cl 0.66362 0.27695 0.99804 1.00000
Cl4 Cl 0.21061 0.81226 0.52830 1.00000
Cl5 Cl 0.64312 0.60833 0.29301 1.00000
Cl6 Cl 0.33638 0.72305 0.00196 1.00000
Cl7 Cl 0.78939 0.18774 0.47170 1.00000
Cl8 Cl 0.35688 0.39167 0.70699 1.00000
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