BaHg(H3Pt)2
Alexandria ALEXAlex-ID: agm007469944 · 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_1931_spg15
Hg4Pt BaH6Pt Pt
2024-04-17 19:44:17.422630
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007469944).
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 agm007469944
data_agm007469944
_cell_length_a 6.57742
_cell_length_b 6.57742
_cell_length_c 7.90482
_cell_angle_alpha 78.88648
_cell_angle_beta 78.88648
_cell_angle_gamma 121.03045
_cell_volume 269.63513
_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 0.88094 0.11906 0.75000 1.00000
Ba2 Ba 0.11906 0.88094 0.25000 1.00000
Hg1 Hg 0.55493 0.44507 0.75000 1.00000
Hg2 Hg 0.44507 0.55493 0.25000 1.00000
H1 H 0.44475 0.96870 0.63650 1.00000
H2 H 0.03130 0.55525 0.86350 1.00000
H3 H 0.55525 0.03130 0.36350 1.00000
H4 H 0.96870 0.44475 0.13650 1.00000
H5 H 0.08963 0.21842 0.01197 1.00000
H6 H 0.78158 0.91037 0.48803 1.00000
H7 H 0.91037 0.78158 0.98803 1.00000
H8 H 0.21842 0.08963 0.51197 1.00000
H9 H 0.82980 0.38359 0.45162 1.00000
H10 H 0.61641 0.17020 0.04838 1.00000
H11 H 0.17020 0.61641 0.54838 1.00000
H12 H 0.38359 0.82980 0.95162 1.00000
Pt1 Pt 0.24095 0.52832 0.97409 1.00000
Pt2 Pt 0.47168 0.75905 0.52591 1.00000
Pt3 Pt 0.75905 0.47168 0.02591 1.00000
Pt4 Pt 0.52832 0.24095 0.47409 1.00000
获取直接链接