Pr3Y8Er3
Alexandria ALEXAlex-ID: agm005690449 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C8_31_spg71
YEr5 Y5Er PrY2
2023-06-30 23:37:40.431622
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690449).
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 agm005690449
data_agm005690449
_cell_length_a 5.70653
_cell_length_b 9.75070
_cell_length_c 9.75081
_cell_angle_alpha 102.02151
_cell_angle_beta 72.98639
_cell_angle_gamma 72.98608
_cell_volume 469.78541
_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 0.50000 0.00000 0.00000 1.00000
Pr2 Pr 1.00000 0.81788 0.18212 1.00000
Pr3 Pr 0.00000 0.18212 0.81788 1.00000
Y1 Y 0.66007 0.11996 0.55974 1.00000
Y2 Y 0.33993 0.88004 0.44026 1.00000
Y3 Y 0.66007 0.55975 0.11996 1.00000
Y4 Y 0.33993 0.44025 0.88004 1.00000
Y5 Y 0.84179 0.76028 0.55627 1.00000
Y6 Y 0.15821 0.23972 0.44373 1.00000
Y7 Y 0.84179 0.55627 0.76029 1.00000
Y8 Y 0.15821 0.44373 0.23971 1.00000
Er1 Er 0.50000 0.50000 0.50000 1.00000
Er2 Er 0.79626 0.20396 0.20396 1.00000
Er3 Er 0.20374 0.79604 0.79604 1.00000
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