K12GeCl4
Alexandria ALEXAlex-ID: agm099622157 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C12_1256_spg1
KGe K KCl
2025-04-22 00:24:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099622157).
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 agm099622157
data_agm099622157
_cell_length_a 6.14948
_cell_length_b 12.28072
_cell_length_c 11.91266
_cell_angle_alpha 73.56546
_cell_angle_beta 92.50133
_cell_angle_gamma 93.19764
_cell_volume 861.17941
_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 0.59647 0.70786 0.02889 1.00000
K2 K 0.50167 0.33065 0.00034 1.00000
K3 K 0.56770 0.90428 0.41473 1.00000
K4 K 0.09852 0.01707 0.60854 1.00000
K5 K 0.63832 0.06089 0.85112 1.00000
K6 K 0.55707 0.60993 0.64036 1.00000
K7 K 0.14850 0.96719 0.11734 1.00000
K8 K 0.53752 0.29870 0.42959 1.00000
K9 K 0.08173 0.73187 0.79964 1.00000
K10 K 0.04565 0.33932 0.71062 1.00000
K11 K 0.01588 0.57976 0.33228 1.00000
K12 K 0.96286 0.23673 0.22899 1.00000
Ge1 Ge 0.58949 0.86089 0.71667 1.00000
Cl1 Cl 0.97393 0.21490 0.97850 1.00000
Cl2 Cl 0.70012 0.45827 0.17888 1.00000
Cl3 Cl 0.44123 0.14419 0.24735 1.00000
Cl4 Cl 0.04334 0.28751 0.46616 1.00000
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