K2Pb2Br7
Alexandria ALEXAlex-ID: agm003320007 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C7_244_spg65
KBr3 K2Pb3Br8 K2PbBr4
2022-01-24 19:49:36.834582
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003320007).
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 agm003320007
data_agm003320007
_cell_length_a 7.31572
_cell_length_b 7.92533
_cell_length_c 7.31572
_cell_angle_alpha 89.99992
_cell_angle_beta 97.63018
_cell_angle_gamma 90.00008
_cell_volume 420.40634
_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 0.75679 0.50000 0.75679 1.00000
K2 K 0.24321 0.50000 0.24321 1.00000
Pb1 Pb 0.72721 0.99998 0.27279 1.00000
Pb2 Pb 0.27279 0.00002 0.72721 1.00000
Br1 Br 0.00002 0.24858 0.50002 1.00000
Br2 Br 0.50002 0.75142 0.00002 1.00000
Br3 Br 0.99998 0.75142 0.49998 1.00000
Br4 Br 0.49998 0.24858 0.99998 1.00000
Br5 Br 0.00000 0.00000 0.00000 1.00000
Br6 Br 0.49998 0.76785 0.50002 1.00000
Br7 Br 0.50002 0.23215 0.49998 1.00000
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