Dy(BH4)3
Alexandria ALEXAlex-ID: agm070977433 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C12_421_spg1
Dy(BH4)3
2024-10-21 17:28:02.065976
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070977433).
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 agm070977433
data_agm070977433
_cell_length_a 4.25412
_cell_length_b 5.83753
_cell_length_c 5.72639
_cell_angle_alpha 98.05193
_cell_angle_beta 100.19417
_cell_angle_gamma 91.56218
_cell_volume 138.38411
_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
Dy1 Dy 0.25737 0.01216 0.02648 1.00000
B1 B 0.37855 0.38232 0.36831 1.00000
B2 B 0.12588 0.93694 0.58673 1.00000
B3 B 0.36219 0.55449 0.07896 1.00000
H1 H 0.58031 0.24105 0.34041 1.00000
H2 H 0.41018 0.46919 0.57377 1.00000
H3 H 0.47664 0.57653 0.30740 1.00000
H4 H 0.10186 0.31376 0.28968 1.00000
H5 H 0.41762 0.94362 0.65881 1.00000
H6 H 0.02494 0.11998 0.67490 1.00000
H7 H 0.04996 0.91028 0.36904 1.00000
H8 H 0.00220 0.77878 0.66714 1.00000
H9 H 0.75841 0.05701 0.02404 1.00000
H10 H 0.09315 0.62581 0.04431 1.00000
H11 H 0.56910 0.69510 0.05081 1.00000
H12 H 0.39164 0.38298 0.93920 1.00000
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