PmPr2Y5Th
Alexandria ALEXAlex-ID: agm005154138 · 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_205_spg140
Pm3PrY4 PmPr3Y4 Pm(PrY3)2 Y2Th3
2023-01-19 17:16:35.353955
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005154138).
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 agm005154138
data_agm005154138
_cell_length_a 8.76957
_cell_length_b 8.76957
_cell_length_c 9.97964
_cell_angle_alpha 116.06387
_cell_angle_beta 116.06387
_cell_angle_gamma 90.00000
_cell_volume 601.34133
_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 0.25000 0.75000 0.50000 1.00000
Pm2 Pm 0.75000 0.25000 0.50000 1.00000
Pr1 Pr 0.11690 0.38310 0.00000 1.00000
Pr2 Pr 0.61690 0.11690 0.00000 1.00000
Pr3 Pr 0.38310 0.88310 1.00000 1.00000
Pr4 Pr 0.88310 0.61690 0.00000 1.00000
Y1 Y 0.92732 0.42732 0.27921 1.00000
Y2 Y 0.64811 0.14811 0.72079 1.00000
Y3 Y 0.07268 0.57268 0.72079 1.00000
Y4 Y 0.14811 0.07268 0.72079 1.00000
Y5 Y 0.57268 0.64811 0.72079 1.00000
Y6 Y 0.85189 0.92732 0.27921 1.00000
Y7 Y 0.42732 0.35189 0.27921 1.00000
Y8 Y 0.35189 0.85189 0.27921 1.00000
Y9 Y 0.50000 0.50000 0.00000 1.00000
Y10 Y 0.00000 0.00000 0.00000 1.00000
Th1 Th 0.25000 0.25000 0.50000 1.00000
Th2 Th 0.75000 0.75000 0.50000 1.00000
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