BaRhPb3
Alexandria ALEXAlex-ID: agm003712972 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_187_spg62
BaRhPb3
2022-04-17 00:10:46.252925
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003712972).
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 agm003712972
data_agm003712972
_cell_length_a 4.81773
_cell_length_b 9.70156
_cell_length_c 12.37230
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 578.27480
_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
Ba1 Ba 0.75000 0.80650 0.01119 1.00000
Ba2 Ba 0.25000 0.69350 0.51119 1.00000
Ba3 Ba 0.75000 0.30650 0.48881 1.00000
Ba4 Ba 0.25000 0.19350 0.98881 1.00000
Rh1 Rh 0.25000 0.07645 0.65512 1.00000
Rh2 Rh 0.25000 0.57645 0.84488 1.00000
Rh3 Rh 0.75000 0.42355 0.15512 1.00000
Rh4 Rh 0.75000 0.92355 0.34488 1.00000
Pb1 Pb 0.25000 0.56468 0.08096 1.00000
Pb2 Pb 0.75000 0.43532 0.91904 1.00000
Pb3 Pb 0.25000 0.06468 0.41904 1.00000
Pb4 Pb 0.75000 0.93532 0.58096 1.00000
Pb5 Pb 0.25000 0.36293 0.69759 1.00000
Pb6 Pb 0.75000 0.13707 0.19759 1.00000
Pb7 Pb 0.25000 0.86293 0.80241 1.00000
Pb8 Pb 0.75000 0.62788 0.71516 1.00000
Pb9 Pb 0.25000 0.37212 0.28484 1.00000
Pb10 Pb 0.75000 0.12788 0.78484 1.00000
Pb11 Pb 0.75000 0.63707 0.30241 1.00000
Pb12 Pb 0.25000 0.87212 0.21516 1.00000
