Ac2Pr6Y
Alexandria ALEXAlex-ID: agm005643147 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2764_spg15
PrY2 Ac Pr
2023-07-13 01:54:17.478192
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005643147).
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 agm005643147
data_agm005643147
_cell_length_a 9.42702
_cell_length_b 9.39584
_cell_length_c 9.42702
_cell_angle_alpha 66.92416
_cell_angle_beta 66.50363
_cell_angle_gamma 66.92416
_cell_volume 676.44671
_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
Ac1 Ac 0.32681 0.67752 0.48815 1.00000
Ac2 Ac 0.51185 0.82248 0.67319 1.00000
Ac3 Ac 0.67319 0.32248 0.51185 1.00000
Ac4 Ac 0.48815 0.17752 0.32681 1.00000
Pr1 Pr 0.14973 0.51280 0.33011 1.00000
Pr2 Pr 0.66989 0.98720 0.85027 1.00000
Pr3 Pr 0.85027 0.48720 0.66989 1.00000
Pr4 Pr 0.33011 0.01280 0.14973 1.00000
Pr5 Pr 0.08209 0.08046 0.58911 1.00000
Pr6 Pr 0.41089 0.41954 0.91791 1.00000
Pr7 Pr 0.91791 0.91954 0.41089 1.00000
Pr8 Pr 0.58911 0.58046 0.08209 1.00000
Pr9 Pr 0.16106 0.83510 0.00401 1.00000
Pr10 Pr 0.99599 0.66490 0.83894 1.00000
Pr11 Pr 0.83894 0.16490 0.99599 1.00000
Pr12 Pr 0.00401 0.33510 0.16106 1.00000
Y1 Y 0.75470 0.75000 0.24530 1.00000
Y2 Y 0.24530 0.25000 0.75470 1.00000
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