LaDy3(BO3)4
Alexandria ALEXAlex-ID: agm011669331 · 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
DyBO3 LaBO3
2024-04-21 08:20:43.263372
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011669331).
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 agm011669331
data_agm011669331
_cell_length_a 5.05277
_cell_length_b 6.40915
_cell_length_c 8.17768
_cell_angle_alpha 107.32994
_cell_angle_beta 90.09050
_cell_angle_gamma 90.00850
_cell_volume 252.80360
_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
La1 La 0.00000 0.00000 0.00000 1.00000
Dy1 Dy 0.50000 0.50000 0.50000 1.00000
Dy2 Dy 0.00000 0.00000 0.50000 1.00000
Dy3 Dy 0.50000 0.50000 0.00000 1.00000
B1 B 0.50104 0.00197 0.74261 1.00000
B2 B 0.99912 0.50615 0.25338 1.00000
B3 B 0.49896 0.99803 0.25739 1.00000
B4 B 0.00088 0.49385 0.74662 1.00000
O1 O 0.77465 0.00025 0.73702 1.00000
O2 O 0.27475 0.49671 0.25047 1.00000
O3 O 0.86416 0.64010 0.39356 1.00000
O4 O 0.37543 0.14510 0.88222 1.00000
O5 O 0.35501 0.85887 0.61277 1.00000
O6 O 0.85656 0.37803 0.11427 1.00000
O7 O 0.22535 0.99975 0.26298 1.00000
O8 O 0.72525 0.50329 0.74953 1.00000
O9 O 0.13584 0.35990 0.60644 1.00000
O10 O 0.62457 0.85490 0.11778 1.00000
O11 O 0.64499 0.14113 0.38723 1.00000
O12 O 0.14344 0.62197 0.88573 1.00000
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