Tl2CdHAu6
Alexandria ALEXAlex-ID: agm007642804 · 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
ABC2D6_17_spg2
TlH3 TlAu CdAu3 Au
2024-07-09 22:24:48.659305
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007642804).
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 agm007642804
data_agm007642804
_cell_length_a 6.02104
_cell_length_b 6.91872
_cell_length_c 5.68637
_cell_angle_alpha 114.74435
_cell_angle_beta 88.89607
_cell_angle_gamma 106.80217
_cell_volume 204.53388
_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 0.28561 0.58114 0.93771 1.00000
Tl2 Tl 0.70201 0.41312 0.07176 1.00000
Cd1 Cd 0.99320 0.00534 0.99537 1.00000
H1 H 0.57696 0.00077 0.46060 1.00000
Au1 Au 0.09637 0.83453 0.47096 1.00000
Au2 Au 0.54102 0.89499 0.73124 1.00000
Au3 Au 0.75767 0.55283 0.64639 1.00000
Au4 Au 0.22775 0.44991 0.36756 1.00000
Au5 Au 0.42464 0.10364 0.28386 1.00000
Au6 Au 0.89477 0.16373 0.53455 1.00000
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