LiTb2(Cu4Ni)3
Alexandria ALEXAlex-ID: agm004499992 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_103_spg166
LiCu2 TbCu3Ni2 TbCu4Ni Cu
2022-06-20 09:50:36.808618
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004499992).
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 agm004499992
data_agm004499992
_cell_length_a 6.33545
_cell_length_b 6.33545
_cell_length_c 6.33545
_cell_angle_alpha 83.06137
_cell_angle_beta 83.06137
_cell_angle_gamma 83.06137
_cell_volume 249.12100
_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
Li1 Li 0.00000 0.00000 0.00000 1.00000
Tb1 Tb 0.74615 0.74615 0.74615 1.00000
Tb2 Tb 0.25385 0.25385 0.25385 1.00000
Cu1 Cu 0.42327 0.42327 0.85087 1.00000
Cu2 Cu 0.80289 0.80289 0.27520 1.00000
Cu3 Cu 0.27520 0.80289 0.80289 1.00000
Cu4 Cu 0.85087 0.42327 0.42327 1.00000
Cu5 Cu 0.80289 0.27520 0.80289 1.00000
Cu6 Cu 0.42327 0.85087 0.42327 1.00000
Cu7 Cu 0.57673 0.57673 0.14913 1.00000
Cu8 Cu 0.19711 0.19711 0.72480 1.00000
Cu9 Cu 0.72480 0.19711 0.19711 1.00000
Cu10 Cu 0.14913 0.57673 0.57673 1.00000
Cu11 Cu 0.19711 0.72480 0.19711 1.00000
Cu12 Cu 0.57673 0.14913 0.57673 1.00000
Ni1 Ni 0.50000 0.00000 0.00000 1.00000
Ni2 Ni 0.00000 0.50000 0.00000 1.00000
Ni3 Ni 0.00000 0.00000 0.50000 1.00000
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