AcBi(BO3)2
Alexandria ALEXAlex-ID: agm004944697 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_120_spg15
BiBO3 AcBO3
2022-07-17 20:26:37.637275
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004944697).
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 agm004944697
data_agm004944697
_cell_length_a 6.58839
_cell_length_b 6.58839
_cell_length_c 6.65946
_cell_angle_alpha 102.21836
_cell_angle_beta 102.21836
_cell_angle_gamma 98.85502
_cell_volume 270.07755
_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
Ac1 Ac 0.14983 0.85017 0.25000 1.00000
Ac2 Ac 0.85017 0.14983 0.75000 1.00000
Bi1 Bi 0.59883 0.40117 0.25000 1.00000
Bi2 Bi 0.40117 0.59883 0.75000 1.00000
B1 B 0.36067 0.11895 0.72446 1.00000
B2 B 0.88105 0.63933 0.77554 1.00000
B3 B 0.63933 0.88105 0.27554 1.00000
B4 B 0.11895 0.36067 0.22446 1.00000
O1 O 0.91563 0.39375 0.15207 1.00000
O2 O 0.60625 0.08437 0.34793 1.00000
O3 O 0.08437 0.60625 0.84793 1.00000
O4 O 0.39375 0.91563 0.65207 1.00000
O5 O 0.17946 0.18601 0.11854 1.00000
O6 O 0.81399 0.82054 0.38146 1.00000
O7 O 0.82054 0.81399 0.88146 1.00000
O8 O 0.18601 0.17946 0.61854 1.00000
O9 O 0.26776 0.52082 0.37789 1.00000
O10 O 0.47918 0.73224 0.12211 1.00000
O11 O 0.73224 0.47918 0.62211 1.00000
O12 O 0.52082 0.26776 0.87789 1.00000
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