PrIn3(BO3)4
Alexandria ALEXAlex-ID: agm044864055 · 空间群: R32 (#155)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D12_5_spg155
InBO3 PrBO3
2024-12-15 19:09:30
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044864055).
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 agm044864055
data_agm044864055
_cell_length_a 6.39519
_cell_length_b 6.39519
_cell_length_c 6.39519
_cell_angle_alpha 103.05748
_cell_angle_beta 103.05748
_cell_angle_gamma 103.05748
_cell_volume 237.39501
_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
Pr1 Pr 0.00000 0.00000 0.00000 1.00000
In1 In 0.45851 0.54149 0.00000 1.00000
In2 In 0.00000 0.45851 0.54149 1.00000
In3 In 0.54149 0.00000 0.45851 1.00000
B1 B 0.04477 0.95523 0.50000 1.00000
B2 B 0.50000 0.04477 0.95523 1.00000
B3 B 0.95523 0.50000 0.04477 1.00000
B4 B 0.50000 0.50000 0.50000 1.00000
O1 O 0.36177 0.50000 0.63823 1.00000
O2 O 0.50000 0.90624 0.09376 1.00000
O3 O 0.90624 0.09376 0.50000 1.00000
O4 O 0.09376 0.50000 0.90624 1.00000
O5 O 0.97245 0.36911 0.18947 1.00000
O6 O 0.36911 0.18947 0.97245 1.00000
O7 O 0.18947 0.97245 0.36911 1.00000
O8 O 0.81053 0.63089 0.02755 1.00000
O9 O 0.63089 0.02755 0.81053 1.00000
O10 O 0.02755 0.81053 0.63089 1.00000
O11 O 0.50000 0.63823 0.36177 1.00000
O12 O 0.63823 0.36177 0.50000 1.00000
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