Dy2Th3Ni4
Alexandria ALEXAlex-ID: agm005682840 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_99_spg14
DyThNi2 DyTh4 Th7Ni3
2023-06-27 19:08:43.669795
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005682840).
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 agm005682840
data_agm005682840
_cell_length_a 7.07000
_cell_length_b 8.06592
_cell_length_c 7.33277
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 107.85854
_cell_volume 398.01015
_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
Dy1 Dy 0.57840 0.18629 0.31853 1.00000
Dy2 Dy 0.92160 0.81371 0.81853 1.00000
Dy3 Dy 0.42160 0.81371 0.68147 1.00000
Dy4 Dy 0.07840 0.18629 0.18147 1.00000
Th1 Th 0.00000 0.50000 0.50000 1.00000
Th2 Th 0.50000 0.50000 0.00000 1.00000
Th3 Th 0.74871 0.22547 0.83703 1.00000
Th4 Th 0.75129 0.77453 0.33703 1.00000
Th5 Th 0.25129 0.77453 0.16297 1.00000
Th6 Th 0.24871 0.22547 0.66297 1.00000
Ni1 Ni 0.86068 0.07610 0.53881 1.00000
Ni2 Ni 0.63932 0.92390 0.03881 1.00000
Ni3 Ni 0.13932 0.92390 0.46119 1.00000
Ni4 Ni 0.36068 0.07610 0.96119 1.00000
Ni5 Ni 0.87400 0.49888 0.12613 1.00000
Ni6 Ni 0.62600 0.50112 0.62613 1.00000
Ni7 Ni 0.12600 0.50112 0.87387 1.00000
Ni8 Ni 0.37400 0.49888 0.37387 1.00000
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