H2PtI6
Alexandria ALEXAlex-ID: agm005685141 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2466_spg15
PtI4 I H6I
2023-07-07 08:50:23.042022
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005685141).
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 agm005685141
data_agm005685141
_cell_length_a 6.97641
_cell_length_b 9.94955
_cell_length_c 9.94956
_cell_angle_alpha 87.40317
_cell_angle_beta 101.40977
_cell_angle_gamma 101.40976
_cell_volume 663.57914
_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
H1 H 0.35024 0.64452 0.60352 1.00000
H2 H 0.14976 0.39648 0.35548 1.00000
H3 H 0.64976 0.35548 0.39648 1.00000
H4 H 0.85024 0.60352 0.64452 1.00000
Pt1 Pt 0.25000 0.07069 0.92931 1.00000
Pt2 Pt 0.75000 0.92931 0.07069 1.00000
I1 I 0.52974 0.72373 0.52510 1.00000
I2 I 0.97026 0.47490 0.27627 1.00000
I3 I 0.47026 0.27627 0.47490 1.00000
I4 I 0.02974 0.52510 0.72373 1.00000
I5 I 0.94527 0.91507 0.33281 1.00000
I6 I 0.55473 0.66719 0.08493 1.00000
I7 I 0.05473 0.08493 0.66719 1.00000
I8 I 0.44527 0.33281 0.91507 1.00000
I9 I 0.01069 0.82330 0.96242 1.00000
I10 I 0.48931 0.03758 0.17670 1.00000
I11 I 0.98931 0.17670 0.03758 1.00000
I12 I 0.51069 0.96242 0.82330 1.00000
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