Nd6Dy2Tl
Alexandria ALEXAlex-ID: agm005681009 · 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_1735_spg15
Nd3Dy5 Nd5Tl3 Nd
2023-07-08 20:59:37.464215
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005681009).
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 agm005681009
data_agm005681009
_cell_length_a 6.24409
_cell_length_b 6.24421
_cell_length_c 16.81630
_cell_angle_alpha 105.68229
_cell_angle_beta 105.68159
_cell_angle_gamma 98.49698
_cell_volume 590.25886
_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 0.19007 0.35405 0.46746 1.00000
Nd2 Nd 0.64593 0.80994 0.03253 1.00000
Nd3 Nd 0.80993 0.64595 0.53254 1.00000
Nd4 Nd 0.35407 0.19006 0.96747 1.00000
Nd5 Nd 0.03029 0.63193 0.91621 1.00000
Nd6 Nd 0.36806 0.96969 0.58380 1.00000
Nd7 Nd 0.96971 0.36807 0.08379 1.00000
Nd8 Nd 0.63194 0.03031 0.41620 1.00000
Nd9 Nd 0.22861 0.95371 0.16025 1.00000
Nd10 Nd 0.04629 0.77138 0.33976 1.00000
Nd11 Nd 0.77139 0.04629 0.83975 1.00000
Nd12 Nd 0.95371 0.22862 0.66024 1.00000
Dy1 Dy 0.43326 0.42773 0.32245 1.00000
Dy2 Dy 0.57229 0.56676 0.17755 1.00000
Dy3 Dy 0.56674 0.57227 0.67755 1.00000
Dy4 Dy 0.42771 0.43324 0.82245 1.00000
Tl1 Tl 0.82951 0.17051 0.25000 1.00000
Tl2 Tl 0.17049 0.82949 0.75000 1.00000
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