Pr4Y10Er
Alexandria ALEXAlex-ID: agm005997692 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C10_59_spg139
YEr5 Y5Er PrY2
2023-08-09 00:00:26.214255
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005997692).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005997692
data_agm005997692
_cell_length_a 7.94805
_cell_length_b 9.00122
_cell_length_c 9.00122
_cell_angle_alpha 78.75990
_cell_angle_beta 63.80047
_cell_angle_gamma 63.80047
_cell_volume 518.44449
_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 0.22813 0.99978 0.54397 1.00000
Pr2 Pr 0.77210 0.45603 0.99978 1.00000
Pr3 Pr 0.22790 0.54397 0.00022 1.00000
Pr4 Pr 0.77187 0.00022 0.45603 1.00000
Y1 Y 0.25000 0.50000 0.50000 1.00000
Y2 Y 0.70912 0.20917 0.79078 1.00000
Y3 Y 0.08171 0.20922 0.20917 1.00000
Y4 Y 0.50010 0.79078 0.79083 1.00000
Y5 Y 0.70907 0.79083 0.20922 1.00000
Y6 Y 0.29088 0.79083 0.20922 1.00000
Y7 Y 0.75000 0.50000 0.50000 1.00000
Y8 Y 0.29093 0.20917 0.79078 1.00000
Y9 Y 0.49990 0.20922 0.20917 1.00000
Y10 Y 0.91829 0.79078 0.79083 1.00000
Er1 Er 0.00000 0.00000 0.00000 1.00000
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