Pr4HoEr2
Alexandria ALEXAlex-ID: agm005874512 · 空间群: Fdd2 (#43)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_2695_spg43
HoEr5 PrHoEr Pr
2023-10-19 22:26:15
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005874512).
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 agm005874512
data_agm005874512
_cell_length_a 12.63786
_cell_length_b 12.63787
_cell_length_c 6.84299
_cell_angle_alpha 96.98991
_cell_angle_beta 96.98874
_cell_angle_gamma 150.25055
_cell_volume 477.52198
_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 0.71107 0.17337 0.86127 1.00000
Pr2 Pr 0.17338 0.71107 0.36126 1.00000
Pr3 Pr 0.18613 0.79530 0.89689 1.00000
Pr4 Pr 0.79529 0.18613 0.39689 1.00000
Pr5 Pr 0.03986 0.14892 0.60340 1.00000
Pr6 Pr 0.56245 0.60024 0.13957 1.00000
Pr7 Pr 0.60023 0.56244 0.63957 1.00000
Pr8 Pr 0.14891 0.03986 0.10340 1.00000
Ho1 Ho 0.42098 0.67103 0.50020 1.00000
Ho2 Ho 0.67104 0.42099 0.00020 1.00000
Er1 Er 0.62254 0.30514 0.45182 1.00000
Er2 Er 0.92079 0.10343 0.04832 1.00000
Er3 Er 0.10344 0.92079 0.54832 1.00000
Er4 Er 0.30514 0.62255 0.95182 1.00000
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