PaInPt
Alexandria ALEXAlex-ID: agm005656600 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_75_spg12
Pa2InPt2 In
2023-06-17 17:05:34.440402
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656600).
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 agm005656600
data_agm005656600
_cell_length_a 6.12527
_cell_length_b 6.12527
_cell_length_c 4.32332
_cell_angle_alpha 69.33217
_cell_angle_beta 110.66784
_cell_angle_gamma 114.67830
_cell_volume 133.81318
_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
Pa1 Pa 0.33968 0.66032 0.33961 1.00000
Pa2 Pa 0.66032 0.33968 0.66039 1.00000
In1 In 0.77932 0.77932 1.00000 1.00000
In2 In 0.22068 0.22068 0.00000 1.00000
Pt1 Pt 0.84979 0.15021 0.35004 1.00000
Pt2 Pt 0.15021 0.84979 0.64996 1.00000
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