Ag4PdBr6
Alexandria ALEXAlex-ID: agm006106971 · 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
AB4C6_297_spg9
PdBr2 AgBr
2023-10-17 09:31:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006106971).
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 agm006106971
data_agm006106971
_cell_length_a 7.85236
_cell_length_b 7.92158
_cell_length_c 14.18359
_cell_angle_alpha 62.60162
_cell_angle_beta 73.93001
_cell_angle_gamma 60.28865
_cell_volume 678.96024
_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
Ag1 Ag 0.32299 0.92333 0.70357 1.00000
Ag2 Ag 0.05011 0.42333 0.20357 1.00000
Ag3 Ag 0.07341 0.21112 0.43600 1.00000
Ag4 Ag 0.27947 0.71112 0.93600 1.00000
Ag5 Ag 0.89799 0.64620 0.70652 1.00000
Ag6 Ag 0.74929 0.14620 0.20652 1.00000
Ag7 Ag 0.74103 0.30938 0.72535 1.00000
Ag8 Ag 0.22424 0.80938 0.22535 1.00000
Pd1 Pd 0.68728 0.75771 0.38112 1.00000
Pd2 Pd 0.17389 0.25771 0.88112 1.00000
Br1 Br 0.36204 0.50707 0.14381 1.00000
Br2 Br 0.98709 0.00707 0.64381 1.00000
Br3 Br 0.33289 0.89460 0.36638 1.00000
Br4 Br 0.40613 0.39460 0.86638 1.00000
Br5 Br 0.62421 0.71235 0.57209 1.00000
Br6 Br 0.09136 0.21235 0.07209 1.00000
Br7 Br 0.96241 0.08707 0.90490 1.00000
Br8 Br 0.04562 0.58707 0.40490 1.00000
Br9 Br 0.77324 0.29662 0.32886 1.00000
Br10 Br 0.60128 0.79662 0.82886 1.00000
Br11 Br 0.23491 0.34076 0.68560 1.00000
Br12 Br 0.73873 0.84076 0.18560 1.00000
