Pm(Y3Th)2
Alexandria ALEXAlex-ID: agm005643293 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_953_spg15
Y2Th PmY2
2023-07-10 17:22:07.975389
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005643293).
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 agm005643293
data_agm005643293
_cell_length_a 6.63776
_cell_length_b 9.62574
_cell_length_c 9.62574
_cell_angle_alpha 96.88078
_cell_angle_beta 82.38703
_cell_angle_gamma 82.38703
_cell_volume 598.29162
_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 0.11283 0.88717 1.00000
Pm2 Pm 0.75000 0.88717 0.11283 1.00000
Y1 Y 0.50758 0.65499 0.27119 1.00000
Y2 Y 0.99242 0.72881 0.34501 1.00000
Y3 Y 0.49242 0.34501 0.72881 1.00000
Y4 Y 0.00758 0.27119 0.65499 1.00000
Y5 Y 0.72345 0.06514 0.45367 1.00000
Y6 Y 0.77655 0.54633 0.93486 1.00000
Y7 Y 0.27655 0.93486 0.54633 1.00000
Y8 Y 0.22345 0.45367 0.06514 1.00000
Y9 Y 0.31329 0.77245 0.94460 1.00000
Y10 Y 0.18671 0.05540 0.22755 1.00000
Y11 Y 0.68671 0.22755 0.05540 1.00000
Y12 Y 0.81329 0.94460 0.77245 1.00000
Th1 Th 0.12242 0.60599 0.65345 1.00000
Th2 Th 0.37758 0.34655 0.39401 1.00000
Th3 Th 0.87758 0.39401 0.34655 1.00000
Th4 Th 0.62242 0.65345 0.60599 1.00000
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