TbPr2NdO6
Alexandria ALEXAlex-ID: agm067200529 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1_spg225
Pr2O3 Nd2O3 Tb2O3
2024-10-28 14:43:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm067200529).
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
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# CIF generated by HEAS from Alexandria entry agm067200529
data_agm067200529
_cell_length_a 6.27225
_cell_length_b 6.27225
_cell_length_c 6.27225
_cell_angle_alpha 57.92619
_cell_angle_beta 57.92619
_cell_angle_gamma 57.92619
_cell_volume 166.17984
_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
Tb1 Tb 0.68998 0.68998 0.68998 1.00000
Pr1 Pr 0.46991 0.46991 0.46991 1.00000
Pr2 Pr 0.97179 0.97179 0.97179 1.00000
Nd1 Nd 0.19400 0.19400 0.19400 1.00000
O1 O 0.38764 0.06529 0.80057 1.00000
O2 O 0.80057 0.38764 0.06529 1.00000
O3 O 0.06529 0.80057 0.38764 1.00000
O4 O 0.57727 0.87515 0.30679 1.00000
O5 O 0.30679 0.57727 0.87515 1.00000
O6 O 0.87515 0.30679 0.57727 1.00000
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