Ac2Pr5NdY
Alexandria ALEXAlex-ID: agm005153446 · 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
Pr3NdY4 Pr3Nd3Y2 Ac Pr
2023-01-19 21:30:24.615494
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005153446).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005153446
data_agm005153446
_cell_length_a 5.89575
_cell_length_b 10.93013
_cell_length_c 11.08884
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 105.64651
_cell_volume 688.09941
_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 0.88123 0.76247 0.81965 1.00000
Ac2 Ac 0.11177 0.22354 0.73341 1.00000
Ac3 Ac 0.11877 0.23753 0.31965 1.00000
Ac4 Ac 0.88823 0.77646 0.23341 1.00000
Pr1 Pr 0.39452 0.78905 0.02470 1.00000
Pr2 Pr 0.71774 0.43549 0.80670 1.00000
Pr3 Pr 0.48107 0.96214 0.74431 1.00000
Pr4 Pr 0.29420 0.58840 0.69862 1.00000
Pr5 Pr 0.98120 0.96240 0.52379 1.00000
Pr6 Pr 0.60548 0.21095 0.52470 1.00000
Pr7 Pr 0.28226 0.56451 0.30670 1.00000
Pr8 Pr 0.51893 0.03786 0.24431 1.00000
Pr9 Pr 0.70580 0.41160 0.19862 1.00000
Pr10 Pr 0.01880 0.03760 0.02379 1.00000
Nd1 Nd 0.79227 0.58454 0.50629 1.00000
Nd2 Nd 0.20773 0.41546 0.00629 1.00000
Y1 Y 0.59230 0.18460 0.96651 1.00000
Y2 Y 0.40770 0.81540 0.46651 1.00000
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