TaAl2H8Au
Alexandria ALEXAlex-ID: agm007203033 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_1157_spg2
TaH5 AlH9 AlAu Al2Au
2024-01-28 09:33:15.798801
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007203033).
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 agm007203033
data_agm007203033
_cell_length_a 4.62723
_cell_length_b 4.63536
_cell_length_c 6.13831
_cell_angle_alpha 114.42642
_cell_angle_beta 91.26094
_cell_angle_gamma 114.85785
_cell_volume 105.66916
_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
Ta1 Ta 0.00000 0.50000 0.50000 1.00000
Al1 Al 0.47496 0.28115 0.75722 1.00000
Al2 Al 0.52504 0.71885 0.24278 1.00000
H1 H 0.75778 0.10489 0.86199 1.00000
H2 H 0.55878 0.32625 0.49559 1.00000
H3 H 0.24222 0.89511 0.13801 1.00000
H4 H 0.75441 0.48195 0.23662 1.00000
H5 H 0.24559 0.51805 0.76338 1.00000
H6 H 0.16610 0.93699 0.49749 1.00000
H7 H 0.83390 0.06301 0.50251 1.00000
H8 H 0.44122 0.67375 0.50441 1.00000
Au1 Au 0.00000 0.00000 0.00000 1.00000
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