Y10TmTh4
Alexandria ALEXAlex-ID: agm005998077 · 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_7_spg87
Y5Tm YTmTh2 Y2Th
2023-08-08 18:42:21.578613
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005998077).
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 agm005998077
data_agm005998077
_cell_length_a 7.76454
_cell_length_b 9.47975
_cell_length_c 9.47975
_cell_angle_alpha 80.34487
_cell_angle_beta 65.82448
_cell_angle_gamma 65.82448
_cell_volume 580.73780
_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
Y1 Y 0.25000 0.50000 0.50000 1.00000
Y2 Y 0.65186 0.29895 0.89846 1.00000
Y3 Y 0.04919 0.10154 0.29895 1.00000
Y4 Y 0.44968 0.89846 0.70105 1.00000
Y5 Y 0.84926 0.70105 0.10154 1.00000
Y6 Y 0.34814 0.70105 0.10154 1.00000
Y7 Y 0.75000 0.50000 0.50000 1.00000
Y8 Y 0.15074 0.29895 0.89846 1.00000
Y9 Y 0.55032 0.10154 0.29895 1.00000
Y10 Y 0.95081 0.89846 0.70105 1.00000
Tm1 Tm 0.00000 0.00000 0.00000 1.00000
Th1 Th 0.39807 0.80401 0.39985 1.00000
Th2 Th 0.79792 0.60015 0.80401 1.00000
Th3 Th 0.20208 0.39985 0.19599 1.00000
Th4 Th 0.60193 0.19599 0.60015 1.00000
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