TlH3
Alexandria ALEXAlex-ID: agm075974908 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_6205_spg1
TlH3
2025-05-28 01:25:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm075974908).
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 agm075974908
data_agm075974908
_cell_length_a 7.23961
_cell_length_b 6.24014
_cell_length_c 6.68142
_cell_angle_alpha 94.66667
_cell_angle_beta 114.31596
_cell_angle_gamma 119.12977
_cell_volume 224.71428
_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 0.72810 0.20237 0.41085 1.00000
Tl2 Tl 0.40550 0.51810 0.43802 1.00000
Tl3 Tl 0.73855 0.21776 0.91057 1.00000
Tl4 Tl 0.25934 0.69737 0.92369 1.00000
H1 H 0.75838 0.61451 0.17412 1.00000
H2 H 0.47149 0.74587 0.75135 1.00000
H3 H 0.23361 0.99053 0.43568 1.00000
H4 H 0.27846 0.28685 0.88672 1.00000
H5 H 0.05059 0.00003 0.03394 1.00000
H6 H 0.35209 0.22770 0.93016 1.00000
H7 H 0.70973 0.69875 0.17133 1.00000
H8 H 0.95100 0.81881 0.61472 1.00000
H9 H 0.01282 0.33380 0.32418 1.00000
H10 H 0.20692 0.85674 0.43428 1.00000
H11 H 0.92352 0.87364 0.97546 1.00000
H12 H 0.91989 0.91716 0.58493 1.00000
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