Ba8TlHPt2
Alexandria ALEXAlex-ID: agm004909136 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_356_spg65
Ba2Tl Ba3Pt BaH2 BaTl
2023-01-08 20:40:46.465215
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004909136).
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
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# CIF generated by HEAS from Alexandria entry agm004909136
data_agm004909136
_cell_length_a 7.74186
_cell_length_b 7.52886
_cell_length_c 9.58782
_cell_angle_alpha 89.99934
_cell_angle_beta 89.99981
_cell_angle_gamma 87.76531
_cell_volume 558.42386
_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 0.17897 0.76723 0.22106 1.00000
Ba2 Ba 0.67539 0.72139 1.00000 1.00000
Ba3 Ba 0.82102 0.23278 0.22106 1.00000
Ba4 Ba 0.82103 0.23277 0.77894 1.00000
Ba5 Ba 0.32461 0.27861 0.00000 1.00000
Ba6 Ba 0.17898 0.76722 0.77894 1.00000
Ba7 Ba 0.65838 0.71150 0.50000 1.00000
Ba8 Ba 0.34162 0.28850 0.50000 1.00000
Tl1 Tl 0.00000 0.00000 0.50000 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
Pt1 Pt 0.50000 0.49999 0.75751 1.00000
Pt2 Pt 0.50000 0.50001 0.24249 1.00000
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