YZr3(Te3S)2
Alexandria ALEXAlex-ID: agm071479903 · 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
AB2C3D6_651_spg212
Zr2S3 ZrTe3 ZrTe2 Y2S3
2024-09-10 14:54:22.153755
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071479903).
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 agm071479903
data_agm071479903
_cell_length_a 11.44605
_cell_length_b 11.44605
_cell_length_c 11.44605
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1499.57172
_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
Y1 Y 0.12500 0.12500 0.12500 1.00000
Y2 Y 0.37500 0.87500 0.62500 1.00000
Y3 Y 0.87500 0.62500 0.37500 1.00000
Y4 Y 0.62500 0.37500 0.87500 1.00000
Zr1 Zr 0.12500 0.60688 0.64312 1.00000
Zr2 Zr 0.37500 0.39312 0.14312 1.00000
Zr3 Zr 0.87500 0.10688 0.85688 1.00000
Zr4 Zr 0.62500 0.89312 0.35688 1.00000
Zr5 Zr 0.64312 0.12500 0.60688 1.00000
Zr6 Zr 0.14312 0.37500 0.39312 1.00000
Zr7 Zr 0.85688 0.87500 0.10688 1.00000
Zr8 Zr 0.35688 0.62500 0.89312 1.00000
Zr9 Zr 0.60688 0.64312 0.12500 1.00000
Zr10 Zr 0.39312 0.14312 0.37500 1.00000
Zr11 Zr 0.10688 0.85688 0.87500 1.00000
Zr12 Zr 0.89312 0.35688 0.62500 1.00000
Te1 Te 0.10719 0.86361 0.62065 1.00000
Te2 Te 0.39281 0.13639 0.12065 1.00000
Te3 Te 0.89281 0.36361 0.87935 1.00000
Te4 Te 0.60719 0.63639 0.37935 1.00000
Te5 Te 0.62065 0.10719 0.86361 1.00000
Te6 Te 0.12065 0.39281 0.13639 1.00000
Te7 Te 0.87935 0.89281 0.36361 1.00000
Te8 Te 0.37935 0.60719 0.63639 1.00000
Te9 Te 0.86361 0.62065 0.10719 1.00000
Te10 Te 0.13639 0.12065 0.39281 1.00000
Te11 Te 0.36361 0.87935 0.89281 1.00000
Te12 Te 0.63639 0.37935 0.60719 1.00000
Te13 Te 0.11361 0.85719 0.12935 1.00000
Te14 Te 0.38639 0.14281 0.62935 1.00000
Te15 Te 0.61361 0.64281 0.87065 1.00000
Te16 Te 0.88639 0.35719 0.37065 1.00000
Te17 Te 0.35719 0.37065 0.88639 1.00000
Te18 Te 0.64281 0.87065 0.61361 1.00000
Te19 Te 0.14281 0.62935 0.38639 1.00000
Te20 Te 0.85719 0.12935 0.11361 1.00000
Te21 Te 0.87065 0.61361 0.64281 1.00000
Te22 Te 0.37065 0.88639 0.35719 1.00000
Te23 Te 0.12935 0.11361 0.85719 1.00000
Te24 Te 0.62935 0.38639 0.14281 1.00000
S1 S 0.88341 0.88341 0.88341 1.00000
S2 S 0.61659 0.11659 0.38341 1.00000
S3 S 0.11659 0.38341 0.61659 1.00000
S4 S 0.38341 0.61659 0.11659 1.00000
S5 S 0.13341 0.63341 0.86659 1.00000
S6 S 0.36659 0.36659 0.36659 1.00000
S7 S 0.63341 0.86659 0.13341 1.00000
S8 S 0.86659 0.13341 0.63341 1.00000
