PrDy5ErTh2
Alexandria ALEXAlex-ID: agm005177635 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_275_spg140
DyErTh2 PrDy5 Pr
2023-01-19 13:54:30.645957
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005177635).
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 agm005177635
data_agm005177635
_cell_length_a 8.90439
_cell_length_b 8.90439
_cell_length_c 9.86369
_cell_angle_alpha 116.83175
_cell_angle_beta 116.83175
_cell_angle_gamma 90.00000
_cell_volume 602.00708
_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 0.25000 0.25000 0.50000 1.00000
Pr2 Pr 0.75000 0.75000 0.50000 1.00000
Dy1 Dy 0.92933 0.42933 0.27380 1.00000
Dy2 Dy 0.65553 0.15553 0.72620 1.00000
Dy3 Dy 0.07067 0.57067 0.72620 1.00000
Dy4 Dy 0.15553 0.07067 0.72620 1.00000
Dy5 Dy 0.57067 0.65553 0.72620 1.00000
Dy6 Dy 0.84447 0.92933 0.27380 1.00000
Dy7 Dy 0.42933 0.34447 0.27380 1.00000
Dy8 Dy 0.34447 0.84447 0.27380 1.00000
Dy9 Dy 0.50000 0.50000 0.00000 1.00000
Dy10 Dy 0.00000 0.00000 0.00000 1.00000
Er1 Er 0.25000 0.75000 0.50000 1.00000
Er2 Er 0.75000 0.25000 0.50000 1.00000
Th1 Th 0.11852 0.38148 0.00000 1.00000
Th2 Th 0.61852 0.11852 0.00000 1.00000
Th3 Th 0.38148 0.88148 1.00000 1.00000
Th4 Th 0.88148 0.61852 0.00000 1.00000
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