Pr6NdEr12
Alexandria ALEXAlex-ID: agm006102776 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C12_40_spg148
Pr2Er7 Pr2NdEr6 Pr
2023-08-26 08:39:21.498228
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006102776).
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 agm006102776
data_agm006102776
_cell_length_a 8.74770
_cell_length_b 8.74771
_cell_length_c 8.74770
_cell_angle_alpha 98.67051
_cell_angle_beta 98.67051
_cell_angle_gamma 98.67050
_cell_volume 643.79274
_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
Pr1 Pr 0.90052 0.34578 0.90052 1.00000
Pr2 Pr 0.90052 0.90052 0.34578 1.00000
Pr3 Pr 0.34578 0.90052 0.90052 1.00000
Pr4 Pr 0.09948 0.09948 0.65422 1.00000
Pr5 Pr 0.09948 0.65422 0.09948 1.00000
Pr6 Pr 0.65422 0.09948 0.09948 1.00000
Nd1 Nd 0.00000 0.00000 0.00000 1.00000
Er1 Er 0.75551 0.24449 0.50000 1.00000
Er2 Er 0.35582 0.08068 0.35582 1.00000
Er3 Er 0.35582 0.35582 0.08068 1.00000
Er4 Er 0.91932 0.64418 0.64418 1.00000
Er5 Er 0.64418 0.64418 0.91932 1.00000
Er6 Er 0.64418 0.91932 0.64418 1.00000
Er7 Er 0.50000 0.75551 0.24449 1.00000
Er8 Er 0.24449 0.50000 0.75551 1.00000
Er9 Er 0.24449 0.75551 0.50000 1.00000
Er10 Er 0.50000 0.24449 0.75551 1.00000
Er11 Er 0.75551 0.50000 0.24449 1.00000
Er12 Er 0.08068 0.35582 0.35582 1.00000
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