Pm(Y5Th2)2
Alexandria ALEXAlex-ID: agm005998538 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C10_62_spg87
Y2Th PmY2
2023-08-08 20:27:47.679946
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005998538).
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 agm005998538
data_agm005998538
_cell_length_a 10.81591
_cell_length_b 8.74570
_cell_length_c 8.74570
_cell_angle_alpha 67.51978
_cell_angle_beta 51.80380
_cell_angle_gamma 51.80380
_cell_volume 510.95675
_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 0.00000 0.00000 0.00000 1.00000
Y1 Y 0.25000 0.50000 0.50000 1.00000
Y2 Y 0.54047 0.32817 0.90549 1.00000
Y3 Y 0.13136 0.09451 0.32817 1.00000
Y4 Y 0.55404 0.90549 0.67183 1.00000
Y5 Y 0.77412 0.67183 0.09451 1.00000
Y6 Y 0.45953 0.67183 0.09451 1.00000
Y7 Y 0.75000 0.50000 0.50000 1.00000
Y8 Y 0.22588 0.32817 0.90549 1.00000
Y9 Y 0.44596 0.09451 0.32817 1.00000
Y10 Y 0.86864 0.90549 0.67183 1.00000
Th1 Th 0.33862 0.72547 0.59730 1.00000
Th2 Th 0.93592 0.40270 0.72547 1.00000
Th3 Th 0.06408 0.59730 0.27453 1.00000
Th4 Th 0.66138 0.27453 0.40270 1.00000
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