Ba6HPt8
Alexandria ALEXAlex-ID: agm072301129 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_647_spg12
Ba2H6Pt Ba2Pt3 BaPt
2024-10-06 11:04:35.863339
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072301129).
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 agm072301129
data_agm072301129
_cell_length_a 6.12031
_cell_length_b 6.41081
_cell_length_c 10.94217
_cell_angle_alpha 101.61392
_cell_angle_beta 93.56482
_cell_angle_gamma 101.68865
_cell_volume 409.43828
_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 0.82907 0.72559 0.05055 1.00000
Ba2 Ba 0.74832 0.03625 0.38724 1.00000
Ba3 Ba 0.31911 0.38913 0.31205 1.00000
Ba4 Ba 0.17093 0.27441 0.94945 1.00000
Ba5 Ba 0.25168 0.96375 0.61276 1.00000
Ba6 Ba 0.68089 0.61087 0.68795 1.00000
H1 H 0.00000 0.50000 0.50000 1.00000
Pt1 Pt 0.87522 0.55944 0.36246 1.00000
Pt2 Pt 0.12478 0.44056 0.63754 1.00000
Pt3 Pt 0.20252 0.85983 0.29798 1.00000
Pt4 Pt 0.25875 0.71580 0.85572 1.00000
Pt5 Pt 0.38744 0.93836 0.09550 1.00000
Pt6 Pt 0.79748 0.14017 0.70202 1.00000
Pt7 Pt 0.74125 0.28420 0.14428 1.00000
Pt8 Pt 0.61256 0.06164 0.90450 1.00000
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