Tb6Er12Sc
Alexandria ALEXAlex-ID: agm006114934 · 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
AB6C12_40_spg148
TbEr2 Sc
2023-08-26 13:47:13.974033
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006114934).
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 agm006114934
data_agm006114934
_cell_length_a 8.57388
_cell_length_b 8.57388
_cell_length_c 8.57388
_cell_angle_alpha 98.33514
_cell_angle_beta 98.33514
_cell_angle_gamma 98.33513
_cell_volume 608.10128
_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
Tb1 Tb 0.90552 0.33862 0.90552 1.00000
Tb2 Tb 0.90552 0.90552 0.33862 1.00000
Tb3 Tb 0.33862 0.90552 0.90552 1.00000
Tb4 Tb 0.09448 0.09448 0.66138 1.00000
Tb5 Tb 0.09448 0.66138 0.09448 1.00000
Tb6 Tb 0.66138 0.09448 0.09448 1.00000
Er1 Er 0.75737 0.24263 0.50000 1.00000
Er2 Er 0.35423 0.08342 0.35423 1.00000
Er3 Er 0.35423 0.35423 0.08342 1.00000
Er4 Er 0.91658 0.64577 0.64577 1.00000
Er5 Er 0.64577 0.64577 0.91658 1.00000
Er6 Er 0.64577 0.91658 0.64577 1.00000
Er7 Er 0.50000 0.75737 0.24263 1.00000
Er8 Er 0.24263 0.50000 0.75737 1.00000
Er9 Er 0.24263 0.75737 0.50000 1.00000
Er10 Er 0.50000 0.24263 0.75737 1.00000
Er11 Er 0.75737 0.50000 0.24263 1.00000
Er12 Er 0.08342 0.35423 0.35423 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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