BaH2Au
Alexandria ALEXAlex-ID: agm005690622 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_8777_spg14
Ba2(H2Au)3 BaH2 BaAu2
2023-07-09 21:06:21.445135
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690622).
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 agm005690622
data_agm005690622
_cell_length_a 4.96993
_cell_length_b 7.16979
_cell_length_c 8.40485
_cell_angle_alpha 90.00000
_cell_angle_beta 91.61770
_cell_angle_gamma 90.00000
_cell_volume 299.37369
_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
Ba1 Ba 0.76531 0.86486 0.83644 1.00000
Ba2 Ba 0.23469 0.36486 0.66356 1.00000
Ba3 Ba 0.23469 0.13514 0.16356 1.00000
Ba4 Ba 0.76531 0.63514 0.33644 1.00000
H1 H 0.06723 0.76776 0.09930 1.00000
H2 H 0.93277 0.26776 0.40070 1.00000
H3 H 0.93277 0.23224 0.90070 1.00000
H4 H 0.06723 0.73224 0.59930 1.00000
H5 H 0.28152 0.03584 0.83855 1.00000
H6 H 0.28152 0.46416 0.33855 1.00000
H7 H 0.71848 0.96416 0.16145 1.00000
H8 H 0.71848 0.53584 0.66145 1.00000
Au1 Au 0.30067 0.60860 0.04590 1.00000
Au2 Au 0.69933 0.39140 0.95410 1.00000
Au3 Au 0.69933 0.10860 0.45410 1.00000
Au4 Au 0.30067 0.89140 0.54590 1.00000
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