YTm3(BO3)4
Alexandria ALEXAlex-ID: agm011685362 · 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_60_spg2
TmBO3 YBO3
2024-04-06 16:39:07
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011685362).
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 agm011685362
data_agm011685362
_cell_length_a 4.96967
_cell_length_b 6.20714
_cell_length_c 7.95266
_cell_angle_alpha 106.27600
_cell_angle_beta 90.00731
_cell_angle_gamma 89.99979
_cell_volume 235.48734
_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
Tm1 Tm 0.50000 0.50000 0.50000 1.00000
Tm2 Tm 0.00000 0.00000 0.50000 1.00000
Tm3 Tm 0.50000 0.50000 0.00000 1.00000
B1 B 0.50029 0.00073 0.74745 1.00000
B2 B 0.99973 0.50204 0.25120 1.00000
B3 B 0.49971 0.99927 0.25255 1.00000
B4 B 0.00027 0.49796 0.74880 1.00000
O1 O 0.77932 0.00027 0.74593 1.00000
O2 O 0.27941 0.49912 0.25014 1.00000
O3 O 0.86075 0.64074 0.39179 1.00000
O4 O 0.36413 0.14226 0.88786 1.00000
O5 O 0.35830 0.85917 0.60991 1.00000
O6 O 0.85811 0.36514 0.11110 1.00000
O7 O 0.22068 0.99973 0.25407 1.00000
O8 O 0.72059 0.50088 0.74986 1.00000
O9 O 0.13925 0.35926 0.60821 1.00000
O10 O 0.63587 0.85774 0.11214 1.00000
O11 O 0.64170 0.14083 0.39009 1.00000
O12 O 0.14189 0.63486 0.88890 1.00000
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