Ba6P2RhBr3
Alexandria ALEXAlex-ID: agm034852896 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_166_spg12
Ba6P2RhBr3
2024-11-30 16:01:49.637668
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034852896).
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 agm034852896
data_agm034852896
_cell_length_a 10.72357
_cell_length_b 10.72357
_cell_length_c 9.63417
_cell_angle_alpha 74.05552
_cell_angle_beta 105.94448
_cell_angle_gamma 154.86600
_cell_volume 451.53626
_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 0.65401 0.34599 0.10164 1.00000
Ba2 Ba 0.32463 0.67537 0.43570 1.00000
Ba3 Ba 0.34599 0.65401 0.89836 1.00000
Ba4 Ba 0.99178 0.00822 0.77563 1.00000
Ba5 Ba 0.00822 0.99178 0.22437 1.00000
Ba6 Ba 0.67537 0.32463 0.56430 1.00000
P1 P 0.16520 0.83480 0.33196 1.00000
P2 P 0.83480 0.16520 0.66804 1.00000
Rh1 Rh 0.50000 0.50000 0.00000 1.00000
Br1 Br 0.50000 0.50000 0.50000 1.00000
Br2 Br 0.16764 0.83236 0.83335 1.00000
Br3 Br 0.83236 0.16764 0.16665 1.00000
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