Pm3(Y4Th)2
Alexandria ALEXAlex-ID: agm003354530 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C8_150_spg65
Y2Th Y2Th3 PmY2
2022-02-03 15:34:07.426576
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003354530).
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 agm003354530
data_agm003354530
_cell_length_a 5.77941
_cell_length_b 7.43757
_cell_length_c 10.99317
_cell_angle_alpha 109.69625
_cell_angle_beta 90.01130
_cell_angle_gamma 89.99957
_cell_volume 444.89214
_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
Pm1 Pm 0.50000 0.00000 0.00000 1.00000
Pm2 Pm 1.00000 0.28090 0.99982 1.00000
Pm3 Pm 0.00000 0.71910 0.00018 1.00000
Y1 Y 0.00011 0.67142 0.34354 1.00000
Y2 Y 0.99989 0.32858 0.65646 1.00000
Y3 Y 0.99981 0.14000 0.28067 1.00000
Y4 Y 0.00019 0.86000 0.71933 1.00000
Y5 Y 0.50010 0.60617 0.77989 1.00000
Y6 Y 0.50010 0.17377 0.77976 1.00000
Y7 Y 0.49990 0.82623 0.22024 1.00000
Y8 Y 0.49990 0.39383 0.22011 1.00000
Th1 Th 0.49974 0.24466 0.48967 1.00000
Th2 Th 0.50026 0.75534 0.51033 1.00000
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