CeTlS14
Alexandria ALEXAlex-ID: agm005756682 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC14_127_spg74
TlS11 CeS3
2023-07-24 05:41:13.236728
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756682).
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 agm005756682
data_agm005756682
_cell_length_a 11.06591
_cell_length_b 11.06591
_cell_length_c 11.06591
_cell_angle_alpha 123.20896
_cell_angle_beta 105.69568
_cell_angle_gamma 100.47334
_cell_volume 995.70813
_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
Ce1 Ce 0.50000 0.00000 0.00000 1.00000
Ce2 Ce 0.50000 0.50000 0.50000 1.00000
Tl1 Tl 0.09125 0.75000 0.34125 1.00000
Tl2 Tl 0.90875 0.25000 0.65875 1.00000
S1 S 0.17947 0.32101 0.85846 1.00000
S2 S 0.82053 0.67899 0.14154 1.00000
S3 S 0.96255 0.82101 0.14154 1.00000
S4 S 0.03745 0.17899 0.85846 1.00000
S5 S 0.50474 0.89911 0.60563 1.00000
S6 S 0.49526 0.10089 0.39437 1.00000
S7 S 0.79347 0.39911 0.39437 1.00000
S8 S 0.20653 0.60089 0.60563 1.00000
S9 S 0.60684 0.85423 0.75261 1.00000
S10 S 0.39316 0.14577 0.24739 1.00000
S11 S 0.60163 0.35423 0.24739 1.00000
S12 S 0.39837 0.64577 0.75261 1.00000
S13 S 0.30216 0.69329 0.03211 1.00000
S14 S 0.69784 0.72995 0.39113 1.00000
S15 S 0.16117 0.19329 0.39113 1.00000
S16 S 0.83883 0.22995 0.03211 1.00000
S17 S 0.69784 0.30671 0.96789 1.00000
S18 S 0.30216 0.27005 0.60887 1.00000
S19 S 0.83883 0.80671 0.60887 1.00000
S20 S 0.16117 0.77005 0.96789 1.00000
S21 S 0.80003 0.17052 0.17216 1.00000
S22 S 0.19997 0.37213 0.37049 1.00000
S23 S 0.49836 0.67052 0.37049 1.00000
S24 S 0.50164 0.87213 0.17216 1.00000
S25 S 0.19997 0.82948 0.82784 1.00000
S26 S 0.80003 0.62787 0.62951 1.00000
S27 S 0.50164 0.32948 0.62951 1.00000
S28 S 0.49836 0.12787 0.82784 1.00000
