BaTm(H3Au)2
Alexandria ALEXAlex-ID: agm007724558 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_374_spg15
BaAu5 TmH3 Ba2(H2Au)3 H6Au
2024-05-04 03:28:57.581358
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007724558).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm007724558
data_agm007724558
_cell_length_a 6.73270
_cell_length_b 6.73270
_cell_length_c 7.28173
_cell_angle_alpha 70.10205
_cell_angle_beta 70.10205
_cell_angle_gamma 84.38526
_cell_volume 291.78077
_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 0.38259 0.61741 0.25000 1.00000
Ba2 Ba 0.61741 0.38259 0.75000 1.00000
Tm1 Tm 0.86506 0.13494 0.25000 1.00000
Tm2 Tm 0.13494 0.86506 0.75000 1.00000
H1 H 0.36298 0.90014 0.44269 1.00000
H2 H 0.09986 0.63702 0.05731 1.00000
H3 H 0.63702 0.09986 0.55731 1.00000
H4 H 0.90014 0.36298 0.94269 1.00000
H5 H 0.31326 0.20595 0.61267 1.00000
H6 H 0.79405 0.68674 0.88733 1.00000
H7 H 0.68674 0.79405 0.38733 1.00000
H8 H 0.20595 0.31326 0.11267 1.00000
H9 H 0.58179 0.24949 0.16135 1.00000
H10 H 0.75051 0.41821 0.33865 1.00000
H11 H 0.41821 0.75051 0.83865 1.00000
H12 H 0.24949 0.58179 0.66135 1.00000
Au1 Au 0.12169 0.29560 0.78000 1.00000
Au2 Au 0.70440 0.87831 0.72000 1.00000
Au3 Au 0.87831 0.70440 0.22000 1.00000
Au4 Au 0.29560 0.12169 0.28000 1.00000
获取直接链接