YIn3(BO3)4
Alexandria ALEXAlex-ID: agm011677487 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D12_17_spg1
InBO3 YBO3
2025-01-14 07:59:47
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011677487).
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 agm011677487
data_agm011677487
_cell_length_a 4.92250
_cell_length_b 6.04874
_cell_length_c 7.81139
_cell_angle_alpha 105.18513
_cell_angle_beta 90.07989
_cell_angle_gamma 90.06885
_cell_volume 224.46256
_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
Y1 Y 0.00000 0.00000 0.00000 1.00000
In1 In 0.50000 0.50000 0.50000 1.00000
In2 In 0.00000 0.00000 0.50000 1.00000
In3 In 0.50000 0.50000 0.00000 1.00000
B1 B 0.50307 0.00500 0.74319 1.00000
B2 B 0.99681 0.50467 0.25205 1.00000
B3 B 0.49693 0.99500 0.25681 1.00000
B4 B 0.00319 0.49533 0.74795 1.00000
O1 O 0.78397 0.00692 0.74237 1.00000
O2 O 0.27940 0.49470 0.25060 1.00000
O3 O 0.85853 0.64267 0.39506 1.00000
O4 O 0.36651 0.14619 0.88574 1.00000
O5 O 0.35621 0.85716 0.60893 1.00000
O6 O 0.85573 0.36957 0.10873 1.00000
O7 O 0.21603 0.99308 0.25763 1.00000
O8 O 0.72060 0.50530 0.74940 1.00000
O9 O 0.14147 0.35733 0.60494 1.00000
O10 O 0.63349 0.85381 0.11426 1.00000
O11 O 0.64379 0.14284 0.39107 1.00000
O12 O 0.14427 0.63043 0.89127 1.00000
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