Tl3H7Au2
Alexandria ALEXAlex-ID: agm006366452 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C7_316_spg12
TlH3 Au TlAu
2024-01-02 10:10:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006366452).
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}
}
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# CIF generated by HEAS from Alexandria entry agm006366452
data_agm006366452
_cell_length_a 3.78940
_cell_length_b 3.78940
_cell_length_c 11.76404
_cell_angle_alpha 99.26835
_cell_angle_beta 99.26835
_cell_angle_gamma 90.00000
_cell_volume 164.48617
_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
H1 H 0.00000 0.00000 0.00000 1.00000
H2 H 0.41076 0.91076 0.82152 1.00000
H3 H 0.91076 0.41076 0.82152 1.00000
H4 H 0.58924 0.08924 0.17848 1.00000
H5 H 0.08924 0.58924 0.17848 1.00000
H6 H 0.16550 0.16550 0.33100 1.00000
H7 H 0.83450 0.83450 0.66900 1.00000
Tl1 Tl 0.30000 0.30000 0.60000 1.00000
Tl2 Tl 0.70000 0.70000 0.40000 1.00000
Tl3 Tl 0.50000 0.50000 0.00000 1.00000
Au1 Au 0.08975 0.08975 0.17951 1.00000
Au2 Au 0.91025 0.91025 0.82049 1.00000
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