TlHS
Alexandria ALEXAlex-ID: agm080247133 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_9103_spg148
TlHS
2025-02-26 20:32:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080247133).
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 agm080247133
data_agm080247133
_cell_length_a 7.72774
_cell_length_b 7.72774
_cell_length_c 7.72774
_cell_angle_alpha 97.41852
_cell_angle_beta 97.41852
_cell_angle_gamma 97.41852
_cell_volume 448.77647
_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
Tl1 Tl 0.45845 0.84645 0.73598 1.00000
Tl2 Tl 0.54155 0.15355 0.26402 1.00000
Tl3 Tl 0.73598 0.45845 0.84645 1.00000
Tl4 Tl 0.26402 0.54155 0.15355 1.00000
Tl5 Tl 0.84645 0.73598 0.45845 1.00000
Tl6 Tl 0.15355 0.26402 0.54155 1.00000
H1 H 0.20906 0.07984 0.94182 1.00000
H2 H 0.79094 0.92016 0.05818 1.00000
H3 H 0.94182 0.20906 0.07984 1.00000
H4 H 0.05818 0.79094 0.92016 1.00000
H5 H 0.07984 0.94182 0.20906 1.00000
H6 H 0.92016 0.05818 0.79094 1.00000
S1 S 0.10256 0.65063 0.82119 1.00000
S2 S 0.89744 0.34937 0.17881 1.00000
S3 S 0.82119 0.10256 0.65063 1.00000
S4 S 0.17881 0.89744 0.34937 1.00000
S5 S 0.65063 0.82119 0.10256 1.00000
S6 S 0.34937 0.17881 0.89744 1.00000
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