NdTm3(BO3)4
Alexandria ALEXAlex-ID: agm011678232 · 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 NdBO3
2024-04-06 16:14:19
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011678232).
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 agm011678232
data_agm011678232
_cell_length_a 4.99938
_cell_length_b 6.27990
_cell_length_c 8.04307
_cell_angle_alpha 106.69227
_cell_angle_beta 90.08941
_cell_angle_gamma 90.00472
_cell_volume 241.87581
_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
Nd1 Nd 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 0.50138 0.00188 0.74278 1.00000
B2 B 0.99887 0.50617 0.25338 1.00000
B3 B 0.49862 0.99812 0.25722 1.00000
B4 B 0.00113 0.49383 0.74662 1.00000
O1 O 0.77780 0.00011 0.73721 1.00000
O2 O 0.27749 0.49700 0.25051 1.00000
O3 O 0.86216 0.64183 0.39480 1.00000
O4 O 0.37460 0.14608 0.88411 1.00000
O5 O 0.35401 0.85768 0.61121 1.00000
O6 O 0.85485 0.37631 0.11303 1.00000
O7 O 0.22220 0.99989 0.26279 1.00000
O8 O 0.72251 0.50300 0.74949 1.00000
O9 O 0.13784 0.35817 0.60520 1.00000
O10 O 0.62540 0.85392 0.11589 1.00000
O11 O 0.64599 0.14232 0.38879 1.00000
O12 O 0.14515 0.62369 0.88697 1.00000
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