CuSiTe3
Alexandria ALEXAlex-ID: agm071306643 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_10399_spg212
SiTe2 Cu3SiTe4 Te
2024-08-07 07:23:17.734751
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071306643).
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 agm071306643
data_agm071306643
_cell_length_a 10.88383
_cell_length_b 10.88383
_cell_length_c 10.88383
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1289.27327
_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
Cu1 Cu 0.19731 0.19731 0.19731 1.00000
Cu2 Cu 0.30269 0.80269 0.69731 1.00000
Cu3 Cu 0.80269 0.69731 0.30269 1.00000
Cu4 Cu 0.69731 0.30269 0.80269 1.00000
Cu5 Cu 0.44731 0.94731 0.55269 1.00000
Cu6 Cu 0.05269 0.05269 0.05269 1.00000
Cu7 Cu 0.94731 0.55269 0.44731 1.00000
Cu8 Cu 0.55269 0.44731 0.94731 1.00000
Si1 Si 0.56205 0.56205 0.56205 1.00000
Si2 Si 0.93795 0.43795 0.06205 1.00000
Si3 Si 0.43795 0.06205 0.93795 1.00000
Si4 Si 0.06205 0.93795 0.43795 1.00000
Si5 Si 0.81205 0.31205 0.18795 1.00000
Si6 Si 0.68795 0.68795 0.68795 1.00000
Si7 Si 0.31205 0.18795 0.81205 1.00000
Si8 Si 0.18795 0.81205 0.31205 1.00000
Te1 Te 0.58472 0.61753 0.33504 1.00000
Te2 Te 0.91528 0.38247 0.83504 1.00000
Te3 Te 0.41528 0.11753 0.16496 1.00000
Te4 Te 0.08472 0.88247 0.66496 1.00000
Te5 Te 0.33504 0.58472 0.61753 1.00000
Te6 Te 0.83504 0.91528 0.38247 1.00000
Te7 Te 0.16496 0.41528 0.11753 1.00000
Te8 Te 0.66496 0.08472 0.88247 1.00000
Te9 Te 0.61753 0.33504 0.58472 1.00000
Te10 Te 0.38247 0.83504 0.91528 1.00000
Te11 Te 0.11753 0.16496 0.41528 1.00000
Te12 Te 0.88247 0.66496 0.08472 1.00000
Te13 Te 0.86753 0.33472 0.41496 1.00000
Te14 Te 0.63247 0.66528 0.91496 1.00000
Te15 Te 0.36753 0.16528 0.58504 1.00000
Te16 Te 0.13247 0.83472 0.08504 1.00000
Te17 Te 0.83472 0.08504 0.13247 1.00000
Te18 Te 0.16528 0.58504 0.36753 1.00000
Te19 Te 0.66528 0.91496 0.63247 1.00000
Te20 Te 0.33472 0.41496 0.86753 1.00000
Te21 Te 0.58504 0.36753 0.16528 1.00000
Te22 Te 0.08504 0.13247 0.83472 1.00000
Te23 Te 0.41496 0.86753 0.33472 1.00000
Te24 Te 0.91496 0.63247 0.66528 1.00000
