Cs2ThTe3
Alexandria ALEXAlex-ID: agm005672037 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2914_spg15
Cs2ThTe3
2023-08-25 06:26:24.969567
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005672037).
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 agm005672037
data_agm005672037
_cell_length_a 8.90559
_cell_length_b 8.90559
_cell_length_c 15.49127
_cell_angle_alpha 101.79122
_cell_angle_beta 101.79122
_cell_angle_gamma 106.80288
_cell_volume 1104.90796
_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 0.99280 0.49280 0.98560 1.00000
Cs2 Cs 0.42529 0.42529 0.85058 1.00000
Cs3 Cs 0.82471 0.32471 0.64942 1.00000
Cs4 Cs 0.25720 0.25720 0.51440 1.00000
Cs5 Cs 0.74280 0.74280 0.48560 1.00000
Cs6 Cs 0.67529 0.17529 0.35058 1.00000
Cs7 Cs 0.57471 0.57471 0.14942 1.00000
Cs8 Cs 0.50720 0.00720 0.01440 1.00000
Th1 Th 0.91507 0.91507 0.83014 1.00000
Th2 Th 0.33493 0.83493 0.66986 1.00000
Th3 Th 0.16507 0.66507 0.33014 1.00000
Th4 Th 0.08493 0.08493 0.16986 1.00000
Te1 Te 0.15172 0.70461 0.81016 1.00000
Te2 Te 0.65844 0.10555 0.81016 1.00000
Te3 Te 0.09828 0.04539 0.68984 1.00000
Te4 Te 0.59156 0.64445 0.68984 1.00000
Te5 Te 0.06303 0.56303 0.50000 1.00000
Te6 Te 0.43697 0.93697 0.50000 1.00000
Te7 Te 0.35555 0.40844 0.31016 1.00000
Te8 Te 0.95461 0.90172 0.31016 1.00000
Te9 Te 0.89445 0.34156 0.18984 1.00000
Te10 Te 0.29539 0.84828 0.18984 1.00000
Te11 Te 0.18696 0.18696 0.00000 1.00000
Te12 Te 0.81304 0.81304 1.00000 1.00000
