TlH6Au
Alexandria ALEXAlex-ID: agm071003063 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_1362_spg212
H6Au TlH3 Au
2024-08-06 21:22:03.542408
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071003063).
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 agm071003063
data_agm071003063
_cell_length_a 7.98620
_cell_length_b 7.98620
_cell_length_c 7.98620
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 509.35514
_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 0.12500 0.12500 0.12500 1.00000
Tl2 Tl 0.37500 0.87500 0.62500 1.00000
Tl3 Tl 0.87500 0.62500 0.37500 1.00000
Tl4 Tl 0.62500 0.37500 0.87500 1.00000
H1 H 0.21504 0.66803 0.06195 1.00000
H2 H 0.28496 0.33197 0.56195 1.00000
H3 H 0.78496 0.16803 0.43805 1.00000
H4 H 0.71504 0.83197 0.93805 1.00000
H5 H 0.06195 0.21504 0.66803 1.00000
H6 H 0.56195 0.28496 0.33197 1.00000
H7 H 0.43805 0.78496 0.16803 1.00000
H8 H 0.93805 0.71504 0.83197 1.00000
H9 H 0.66803 0.06195 0.21504 1.00000
H10 H 0.33197 0.56195 0.28496 1.00000
H11 H 0.16803 0.43805 0.78496 1.00000
H12 H 0.83197 0.93805 0.71504 1.00000
H13 H 0.91803 0.96504 0.68805 1.00000
H14 H 0.58197 0.03496 0.18805 1.00000
H15 H 0.41803 0.53496 0.31195 1.00000
H16 H 0.08197 0.46504 0.81195 1.00000
H17 H 0.46504 0.81195 0.08197 1.00000
H18 H 0.53496 0.31195 0.41803 1.00000
H19 H 0.03496 0.18805 0.58197 1.00000
H20 H 0.96504 0.68805 0.91803 1.00000
H21 H 0.31195 0.41803 0.53496 1.00000
H22 H 0.81195 0.08197 0.46504 1.00000
H23 H 0.68805 0.91803 0.96504 1.00000
H24 H 0.18805 0.58197 0.03496 1.00000
Au1 Au 0.62500 0.62500 0.62500 1.00000
Au2 Au 0.87500 0.37500 0.12500 1.00000
Au3 Au 0.37500 0.12500 0.87500 1.00000
Au4 Au 0.12500 0.87500 0.37500 1.00000
