Tl(H3Au)2
Alexandria ALEXAlex-ID: agm007665909 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_679_spg12
H6Au TlH3 Au
2024-02-08 05:00:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007665909).
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 agm007665909
data_agm007665909
_cell_length_a 4.53452
_cell_length_b 4.64644
_cell_length_c 5.85376
_cell_angle_alpha 84.28598
_cell_angle_beta 92.55469
_cell_angle_gamma 107.22188
_cell_volume 117.20512
_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 0.00001 0.99999 0.99997 1.00000
H1 H 0.75374 0.99606 0.48069 1.00000
H2 H 0.14316 0.52668 0.79860 1.00000
H3 H 0.63589 0.51034 0.75659 1.00000
H4 H 0.24616 0.00393 0.51925 1.00000
H5 H 0.36408 0.48966 0.24337 1.00000
H6 H 0.85676 0.47325 0.20143 1.00000
Au1 Au 0.56026 0.26098 0.35168 1.00000
Au2 Au 0.43970 0.73907 0.64838 1.00000
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