Cs2Ta3Cl9
Alexandria ALEXAlex-ID: agm005608338 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_29_spg12
Cs2Ta3Cl9
2023-06-14 00:20:08.037798
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005608338).
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 agm005608338
data_agm005608338
_cell_length_a 10.29600
_cell_length_b 10.46849
_cell_length_c 10.46848
_cell_angle_alpha 116.85891
_cell_angle_beta 103.87343
_cell_angle_gamma 103.87344
_cell_volume 894.83347
_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
Cs1 Cs 0.18186 0.54614 0.23109 1.00000
Cs2 Cs 0.81814 0.76891 0.45386 1.00000
Cs3 Cs 0.81814 0.45386 0.76891 1.00000
Cs4 Cs 0.18186 0.23109 0.54614 1.00000
Ta1 Ta 0.38106 0.10843 0.10843 1.00000
Ta2 Ta 0.61894 0.89157 0.89157 1.00000
Ta3 Ta 0.63520 0.04626 0.20920 1.00000
Ta4 Ta 0.36480 0.79080 0.95374 1.00000
Ta5 Ta 0.36480 0.95374 0.79080 1.00000
Ta6 Ta 0.63520 0.20920 0.04626 1.00000
Cl1 Cl 0.50000 0.19469 0.80531 1.00000
Cl2 Cl 0.19027 0.52301 0.89299 1.00000
Cl3 Cl 0.19027 0.89299 0.52301 1.00000
Cl4 Cl 0.80973 0.47699 0.10701 1.00000
Cl5 Cl 0.76631 0.75402 0.75402 1.00000
Cl6 Cl 0.23369 0.24598 0.24598 1.00000
Cl7 Cl 0.51904 0.37892 0.18288 1.00000
Cl8 Cl 0.48096 0.81712 0.62108 1.00000
Cl9 Cl 0.48096 0.62108 0.81712 1.00000
Cl10 Cl 0.51904 0.18288 0.37892 1.00000
Cl11 Cl 0.17838 0.69347 0.69347 1.00000
Cl12 Cl 0.80178 0.92624 0.12064 1.00000
Cl13 Cl 0.80178 0.12064 0.92624 1.00000
Cl14 Cl 0.19822 0.07376 0.87936 1.00000
Cl15 Cl 0.19822 0.87936 0.07376 1.00000
Cl16 Cl 0.50000 0.80531 0.19469 1.00000
Cl17 Cl 0.82162 0.30653 0.30653 1.00000
Cl18 Cl 0.80973 0.10701 0.47699 1.00000
