KPtBr
Alexandria ALEXAlex-ID: agm003083388 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_56_spg63
Pt KBr
2023-03-26 01:05:43.625004
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003083388).
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 agm003083388
data_agm003083388
_cell_length_a 4.22616
_cell_length_b 9.00827
_cell_length_c 5.14108
_cell_angle_alpha 73.41846
_cell_angle_beta 89.95199
_cell_angle_gamma 89.98649
_cell_volume 187.58375
_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 0.16906 0.39700 0.28348 1.00000
K2 K 0.66946 0.92588 0.51887 1.00000
Pt1 Pt 0.55909 0.23824 0.86268 1.00000
Pt2 Pt 0.05908 0.08462 0.93939 1.00000
Br1 Br 0.25255 0.81260 0.07564 1.00000
Br2 Br 0.75212 0.51034 0.72715 1.00000
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