Nd2Y3ThSb6
Alexandria ALEXAlex-ID: agm032126414 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_28_spg12
Y5ThSb6 Nd5ThSb6
2024-12-09 21:34:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032126414).
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 agm032126414
data_agm032126414
_cell_length_a 9.95133
_cell_length_b 9.95133
_cell_length_c 8.90786
_cell_angle_alpha 77.28562
_cell_angle_beta 102.71438
_cell_angle_gamma 154.08382
_cell_volume 375.58190
_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
Nd1 Nd 0.83222 0.16778 0.16440 1.00000
Nd2 Nd 0.16778 0.83222 0.83560 1.00000
Y1 Y 0.50000 0.50000 0.00000 1.00000
Y2 Y 0.83236 0.16764 0.66734 1.00000
Y3 Y 0.16764 0.83236 0.33266 1.00000
Th1 Th 0.50000 0.50000 0.50000 1.00000
Sb1 Sb 0.33222 0.66778 0.42179 1.00000
Sb2 Sb 0.66441 0.33559 0.08835 1.00000
Sb3 Sb 0.66778 0.33222 0.57821 1.00000
Sb4 Sb 0.99822 0.00178 0.75342 1.00000
Sb5 Sb 0.00178 0.99822 0.24658 1.00000
Sb6 Sb 0.33559 0.66441 0.91165 1.00000
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