PrDyY2Tm5
Alexandria ALEXAlex-ID: agm005154075 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_204_spg36
DyTm5 PrY2
2023-01-19 15:48:39.209599
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005154075).
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 agm005154075
data_agm005154075
_cell_length_a 5.58491
_cell_length_b 10.20344
_cell_length_c 10.54564
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 105.88325
_cell_volume 578.00386
_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 0.58232 0.16464 0.95369 1.00000
Pr2 Pr 0.41768 0.83536 0.45369 1.00000
Dy1 Dy 0.79835 0.59670 0.51197 1.00000
Dy2 Dy 0.20165 0.40330 0.01197 1.00000
Y1 Y 0.88722 0.77443 0.81984 1.00000
Y2 Y 0.11066 0.22133 0.73343 1.00000
Y3 Y 0.11278 0.22557 0.31984 1.00000
Y4 Y 0.88934 0.77867 0.23343 1.00000
Tm1 Tm 0.38886 0.77773 0.02154 1.00000
Tm2 Tm 0.71771 0.43543 0.81125 1.00000
Tm3 Tm 0.47896 0.95792 0.73576 1.00000
Tm4 Tm 0.29827 0.59654 0.71018 1.00000
Tm5 Tm 0.98112 0.96224 0.52631 1.00000
Tm6 Tm 0.61114 0.22227 0.52154 1.00000
Tm7 Tm 0.28229 0.56457 0.31125 1.00000
Tm8 Tm 0.52104 0.04208 0.23576 1.00000
Tm9 Tm 0.70173 0.40346 0.21018 1.00000
Tm10 Tm 0.01888 0.03776 0.02631 1.00000
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