K2Pt(BrCl2)2
Alexandria ALEXAlex-ID: agm002262452 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D4_3_spg139
K2PtBr6 K2PtCl6
2018-12-29 00:56:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002262452).
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}
}
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# CIF generated by HEAS from Alexandria entry agm002262452
data_agm002262452
_cell_length_a 7.19542
_cell_length_b 7.19590
_cell_length_c 7.19590
_cell_angle_alpha 90.60132
_cell_angle_beta 119.65670
_cell_angle_gamma 119.65677
_cell_volume 264.79634
_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
K1 K 0.50000 0.74983 0.25019 1.00000
K2 K 0.50000 0.25019 0.74983 1.00000
Br1 Br 0.00108 0.75364 0.75364 1.00000
Br2 Br 0.99892 0.24638 0.24638 1.00000
Pt1 Pt 1.00000 0.00001 0.00001 1.00000
Cl1 Cl 1.00000 0.77024 0.22978 1.00000
Cl2 Cl 0.54039 0.76957 0.76956 1.00000
Cl3 Cl 0.00000 0.22978 0.77025 1.00000
Cl4 Cl 0.45961 0.23046 0.23046 1.00000
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