Pr12Ho6Th
Alexandria ALEXAlex-ID: agm006118417 · 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_231_spg166
Pr2Ho7 Ho2Th Pr
2023-08-26 07:45:32.192071
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006118417).
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 agm006118417
data_agm006118417
_cell_length_a 8.86729
_cell_length_b 8.86729
_cell_length_c 8.86729
_cell_angle_alpha 98.30112
_cell_angle_beta 98.30113
_cell_angle_gamma 98.30111
_cell_volume 672.90162
_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
Pr1 Pr 0.58396 0.17012 0.58397 1.00000
Pr2 Pr 0.17012 0.58397 0.58396 1.00000
Pr3 Pr 0.58397 0.58396 0.17012 1.00000
Pr4 Pr 0.41604 0.82988 0.41603 1.00000
Pr5 Pr 0.82988 0.41603 0.41604 1.00000
Pr6 Pr 0.41603 0.41604 0.82988 1.00000
Pr7 Pr 0.26199 0.00011 0.73792 1.00000
Pr8 Pr 0.26208 0.73801 0.99989 1.00000
Pr9 Pr 0.99989 0.26208 0.73801 1.00000
Pr10 Pr 0.73801 0.99989 0.26208 1.00000
Pr11 Pr 0.73792 0.26199 0.00011 1.00000
Pr12 Pr 0.00011 0.73792 0.26199 1.00000
Ho1 Ho 0.14014 0.14017 0.40249 1.00000
Ho2 Ho 0.85983 0.59751 0.85986 1.00000
Ho3 Ho 0.59751 0.85986 0.85983 1.00000
Ho4 Ho 0.85986 0.85983 0.59751 1.00000
Ho5 Ho 0.14017 0.40249 0.14014 1.00000
Ho6 Ho 0.40249 0.14014 0.14017 1.00000
Th1 Th 0.00000 0.00000 0.00000 1.00000
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