CuH3Au2
Alexandria ALEXAlex-ID: agm006992902 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_6808_spg11
H6Au CuH4 CuAu6
2025-04-29 16:20:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006992902).
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 agm006992902
data_agm006992902
_cell_length_a 6.10518
_cell_length_b 2.78247
_cell_length_c 8.84946
_cell_angle_alpha 90.00000
_cell_angle_beta 98.45473
_cell_angle_gamma 90.00000
_cell_volume 148.69628
_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
Cu1 Cu 0.03007 0.75000 0.62699 1.00000
Cu2 Cu 0.96993 0.25000 0.37301 1.00000
H1 H 0.85493 0.25000 0.68355 1.00000
H2 H 0.14507 0.75000 0.31645 1.00000
H3 H 0.31390 0.75000 0.73654 1.00000
H4 H 0.68610 0.25000 0.26346 1.00000
H5 H 0.14683 0.25000 0.54724 1.00000
H6 H 0.85317 0.75000 0.45276 1.00000
Au1 Au 0.17517 0.75000 0.12620 1.00000
Au2 Au 0.82483 0.25000 0.87380 1.00000
Au3 Au 0.66365 0.75000 0.12620 1.00000
Au4 Au 0.33635 0.25000 0.87380 1.00000
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