K2TaSCl5
Alexandria ALEXAlex-ID: agm066438568 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_156_spg1
TaS3 KTaCl6 TaS2 KCl
2024-11-13 20:08:45.821824
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm066438568).
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 agm066438568
data_agm066438568
_cell_length_a 7.25836
_cell_length_b 7.25836
_cell_length_c 7.25836
_cell_angle_alpha 122.31667
_cell_angle_beta 122.31667
_cell_angle_gamma 86.03217
_cell_volume 260.24810
_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 0.75174 0.25174 0.50000 1.00000
K2 K 0.25174 0.75174 0.50000 1.00000
Ta1 Ta 0.01954 0.01954 0.00000 1.00000
S1 S 0.22898 0.22898 0.00000 1.00000
Cl1 Cl 0.23545 0.75259 0.00000 1.00000
Cl2 Cl 0.75259 0.23545 0.00000 1.00000
Cl3 Cl 0.75259 0.75259 0.51713 1.00000
Cl4 Cl 0.23545 0.23545 0.48287 1.00000
Cl5 Cl 0.77187 0.77187 0.00000 1.00000
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