Y7PtI12
Alexandria ALEXAlex-ID: agm005774594 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB7C12_6_spg148
Y6PtI10 YI2
2023-07-16 11:55:18.070929
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005774594).
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 agm005774594
data_agm005774594
_cell_length_a 9.78045
_cell_length_b 9.78045
_cell_length_c 9.78045
_cell_angle_alpha 107.46461
_cell_angle_beta 107.46461
_cell_angle_gamma 107.46461
_cell_volume 769.06378
_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
Y1 Y 0.96804 0.69448 0.89718 1.00000
Y2 Y 0.30552 0.10282 0.03196 1.00000
Y3 Y 0.10282 0.03196 0.30552 1.00000
Y4 Y 0.50000 0.50000 0.50000 1.00000
Y5 Y 0.89718 0.96804 0.69448 1.00000
Y6 Y 0.69448 0.89718 0.96804 1.00000
Y7 Y 0.03196 0.30552 0.10282 1.00000
Pt1 Pt 0.00000 0.00000 0.00000 1.00000
I1 I 0.92568 0.32076 0.77576 1.00000
I2 I 0.67924 0.22424 0.07432 1.00000
I3 I 0.46997 0.15780 0.39078 1.00000
I4 I 0.84220 0.60922 0.53003 1.00000
I5 I 0.22424 0.07432 0.67924 1.00000
I6 I 0.60922 0.53003 0.84220 1.00000
I7 I 0.39078 0.46997 0.15780 1.00000
I8 I 0.77576 0.92568 0.32076 1.00000
I9 I 0.15780 0.39078 0.46997 1.00000
I10 I 0.53003 0.84220 0.60922 1.00000
I11 I 0.32076 0.77576 0.92568 1.00000
I12 I 0.07432 0.67924 0.22424 1.00000
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