ZrTe2S9
Alexandria ALEXAlex-ID: agm101200697 · 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
AB2C9_921_spg1
TeS2 ZrS11 ZrS3
2025-05-21 12:39:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101200697).
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 agm101200697
data_agm101200697
_cell_length_a 3.66695
_cell_length_b 10.35691
_cell_length_c 9.52961
_cell_angle_alpha 99.59133
_cell_angle_beta 87.65436
_cell_angle_gamma 88.81624
_cell_volume 356.42079
_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
Zr1 Zr 0.08320 0.13150 0.02182 1.00000
Te1 Te 0.03157 0.55493 0.37005 1.00000
Te2 Te 0.00563 0.30652 0.64159 1.00000
S1 S 0.54866 0.97345 0.11770 1.00000
S2 S 0.04037 0.35039 0.89243 1.00000
S3 S 0.00497 0.53669 0.62792 1.00000
S4 S 0.52321 0.30492 0.13482 1.00000
S5 S 0.64099 0.08345 0.80300 1.00000
S6 S 0.24745 0.22988 0.29540 1.00000
S7 S 0.27953 0.87201 0.94420 1.00000
S8 S 0.00890 0.77487 0.39213 1.00000
S9 S 0.58551 0.88139 0.75893 1.00000
获取直接链接