Pr8DySc5
Alexandria ALEXAlex-ID: agm006106968 · 空间群: I-4 (#82)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C8_5_spg82
Pr PrDy5 Sc
2023-08-11 06:43:10.685189
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006106968).
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 agm006106968
data_agm006106968
_cell_length_a 8.40069
_cell_length_b 8.40076
_cell_length_c 8.40069
_cell_angle_alpha 111.27922
_cell_angle_beta 105.91178
_cell_angle_gamma 111.27983
_cell_volume 455.07192
_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 0.15427 0.72874 0.07531 1.00000
Pr2 Pr 0.92469 0.07896 0.65343 1.00000
Pr3 Pr 0.73816 0.26051 0.34191 1.00000
Pr4 Pr 0.65810 0.39626 0.91860 1.00000
Pr5 Pr 0.52234 0.60374 0.26184 1.00000
Pr6 Pr 0.57447 0.92104 0.84574 1.00000
Pr7 Pr 0.34657 0.27126 0.42552 1.00000
Pr8 Pr 0.08140 0.73949 0.47766 1.00000
Dy1 Dy 0.25000 0.50000 0.75000 1.00000
Sc1 Sc 0.03506 0.30164 0.12489 1.00000
Sc2 Sc 0.87511 0.91017 0.17675 1.00000
Sc3 Sc 0.82324 0.69836 0.73342 1.00000
Sc4 Sc 0.50000 0.00000 0.50000 1.00000
Sc5 Sc 0.26658 0.08983 0.96494 1.00000
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