Cs3Y7Te12
Alexandria ALEXAlex-ID: agm008201609 · 空间群: Pmn2_1 (#31)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B7C12_13_spg31
CsY3Te5 CsYTe2
2024-12-25 00:27:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008201609).
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 agm008201609
data_agm008201609
_cell_length_a 4.45192
_cell_length_b 13.36010
_cell_length_c 29.13855
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1733.10682
_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 0.50000 0.51243 0.12147 1.00000
Cs2 Cs 0.50000 0.98385 0.87240 1.00000
Cs3 Cs 0.00000 0.01615 0.37240 1.00000
Cs4 Cs 0.00000 0.48757 0.62147 1.00000
Cs5 Cs 0.50000 0.78004 0.48836 1.00000
Cs6 Cs 0.00000 0.21996 0.98836 1.00000
Y1 Y 0.50000 0.45869 0.41172 1.00000
Y2 Y 0.50000 0.03797 0.58790 1.00000
Y3 Y 0.00000 0.96203 0.08790 1.00000
Y4 Y 0.00000 0.54131 0.91172 1.00000
Y5 Y 0.00000 0.24633 0.49880 1.00000
Y6 Y 0.50000 0.75367 0.99880 1.00000
Y7 Y 0.50000 0.34429 0.81147 1.00000
Y8 Y 0.50000 0.15758 0.18706 1.00000
Y9 Y 0.00000 0.84242 0.68706 1.00000
Y10 Y 0.00000 0.65571 0.31147 1.00000
Y11 Y 0.50000 0.68025 0.79039 1.00000
Y12 Y 0.50000 0.81869 0.20794 1.00000
Y13 Y 0.00000 0.18131 0.70794 1.00000
Y14 Y 0.00000 0.31975 0.29039 1.00000
Te1 Te 0.50000 0.40629 0.51362 1.00000
Te2 Te 0.50000 0.08345 0.48436 1.00000
Te3 Te 0.00000 0.91655 0.98436 1.00000
Te4 Te 0.00000 0.59371 0.01362 1.00000
Te5 Te 0.50000 0.33619 0.70679 1.00000
Te6 Te 0.50000 0.16494 0.29138 1.00000
Te7 Te 0.00000 0.83506 0.79138 1.00000
Te8 Te 0.00000 0.66381 0.20679 1.00000
Te9 Te 0.50000 0.68591 0.68501 1.00000
Te10 Te 0.50000 0.81269 0.31401 1.00000
Te11 Te 0.00000 0.18731 0.81401 1.00000
Te12 Te 0.00000 0.31409 0.18501 1.00000
Te13 Te 0.50000 0.38124 0.91547 1.00000
Te14 Te 0.50000 0.12313 0.08339 1.00000
Te15 Te 0.00000 0.87687 0.58339 1.00000
Te16 Te 0.00000 0.61876 0.41547 1.00000
Te17 Te 0.50000 0.48610 0.30242 1.00000
Te18 Te 0.50000 0.01341 0.69668 1.00000
Te19 Te 0.00000 0.98659 0.19668 1.00000
Te20 Te 0.00000 0.51390 0.80242 1.00000
Te21 Te 0.50000 0.69950 0.89635 1.00000
Te22 Te 0.50000 0.80333 0.10181 1.00000
Te23 Te 0.00000 0.19667 0.60181 1.00000
Te24 Te 0.00000 0.30050 0.39635 1.00000
