In(HPt)3
Alexandria ALEXAlex-ID: agm006480072 · 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
AB3C3_323_spg148
In2HPt6 H3Pt In2Pt3
2024-02-27 11:43:07.751290
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006480072).
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 agm006480072
data_agm006480072
_cell_length_a 5.06150
_cell_length_b 6.22984
_cell_length_c 7.64423
_cell_angle_alpha 122.84282
_cell_angle_beta 72.03350
_cell_angle_gamma 121.18632
_cell_volume 173.11966
_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
In1 In 0.64687 0.79014 0.73354 1.00000
In2 In 0.35313 0.20986 0.26646 1.00000
H1 H 0.23932 0.36760 0.93661 1.00000
H2 H 0.13271 0.62649 0.23228 1.00000
H3 H 0.57690 0.87157 0.34109 1.00000
H4 H 0.42310 0.12843 0.65891 1.00000
H5 H 0.86729 0.37351 0.76772 1.00000
H6 H 0.76068 0.63240 0.06339 1.00000
Pt1 Pt 0.15714 0.26191 0.69238 1.00000
Pt2 Pt 0.24664 0.74145 0.50821 1.00000
Pt3 Pt 0.96232 0.24475 0.10198 1.00000
Pt4 Pt 0.03768 0.75525 0.89802 1.00000
Pt5 Pt 0.75336 0.25855 0.49179 1.00000
Pt6 Pt 0.84286 0.73809 0.30762 1.00000
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