Ac(H2Au)2
Alexandria ALEXAlex-ID: agm006523930 · 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
AB2C4_1606_spg1
H6Au AcH3 AcAu3
2024-02-27 15:57:15.789551
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006523930).
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 agm006523930
data_agm006523930
_cell_length_a 4.60145
_cell_length_b 4.85191
_cell_length_c 9.01884
_cell_angle_alpha 100.39261
_cell_angle_beta 103.25500
_cell_angle_gamma 90.75234
_cell_volume 192.46104
_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
Ac1 Ac 0.60934 0.34369 0.78281 1.00000
Ac2 Ac 0.35783 0.64863 0.21632 1.00000
H1 H 0.77414 0.48219 0.08203 1.00000
H2 H 0.91746 0.83810 0.37271 1.00000
H3 H 0.17130 0.49460 0.91379 1.00000
H4 H 0.04411 0.37410 0.58910 1.00000
H5 H 0.81286 0.84559 0.74694 1.00000
H6 H 0.39703 0.17677 0.31667 1.00000
H7 H 0.51440 0.94842 0.97234 1.00000
H8 H 0.45395 0.91717 0.54139 1.00000
Au1 Au 0.75654 0.21452 0.42832 1.00000
Au2 Au 0.15291 0.87790 0.87193 1.00000
Au3 Au 0.88821 0.12113 0.12011 1.00000
Au4 Au 0.14993 0.71717 0.54554 1.00000
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