PtI3Cl
Alexandria ALEXAlex-ID: agm005804239 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_1697_spg9
PtI3Cl
2023-07-03 10:09:35.490844
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005804239).
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 agm005804239
data_agm005804239
_cell_length_a 6.82479
_cell_length_b 6.93268
_cell_length_c 9.26495
_cell_angle_alpha 74.67787
_cell_angle_beta 75.12499
_cell_angle_gamma 107.35362
_cell_volume 375.77761
_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
Pt1 Pt 0.79961 0.10111 0.35045 1.00000
Pt2 Pt 0.91103 0.71253 0.12761 1.00000
I1 I 0.93060 0.18709 0.58439 1.00000
I2 I 0.69074 0.97719 0.11514 1.00000
I3 I 0.13976 0.45722 0.12720 1.00000
I4 I 0.56685 0.35330 0.36292 1.00000
I5 I 0.02792 0.84539 0.35088 1.00000
I6 I 0.27594 0.03239 0.89367 1.00000
Cl1 Cl 0.78308 0.60431 0.93589 1.00000
Cl2 Cl 0.47995 0.80119 0.54217 1.00000
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