Ba6Rh2Pb
Alexandria ALEXAlex-ID: agm005808629 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_712_spg71
Ba3Rh Ba2Pb BaRh
2023-07-09 07:34:56.988608
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005808629).
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
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# CIF generated by HEAS from Alexandria entry agm005808629
data_agm005808629
_cell_length_a 9.73680
_cell_length_b 9.73680
_cell_length_c 9.73680
_cell_angle_alpha 104.54488
_cell_angle_beta 112.72359
_cell_angle_gamma 111.25847
_cell_volume 706.58074
_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 0.52515 0.81935 0.70580 1.00000
Ba2 Ba 0.47485 0.18065 0.29420 1.00000
Ba3 Ba 0.11355 0.81935 0.29420 1.00000
Ba4 Ba 0.88645 0.18065 0.70580 1.00000
Ba5 Ba 0.79484 0.02740 0.23256 1.00000
Ba6 Ba 0.20516 0.97260 0.76744 1.00000
Ba7 Ba 0.20516 0.43772 0.23256 1.00000
Ba8 Ba 0.79484 0.56228 0.76744 1.00000
Ba9 Ba 0.68654 0.33046 0.01700 1.00000
Ba10 Ba 0.31346 0.66954 0.98300 1.00000
Ba11 Ba 0.31346 0.33046 0.64392 1.00000
Ba12 Ba 0.68654 0.66954 0.35608 1.00000
Rh1 Rh 0.50000 0.11523 0.61523 1.00000
Rh2 Rh 0.50000 0.88477 0.38477 1.00000
Rh3 Rh 0.63563 0.63563 1.00000 1.00000
Rh4 Rh 0.36437 0.36437 0.00000 1.00000
Pb1 Pb 0.00000 0.50000 0.50000 1.00000
Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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