Tb3(Hg2Pd)2
Alexandria ALEXAlex-ID: agm005687066 · 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
A2B3C4_860_spg15
TbHg3 Tb3Hg3Pd2 TbHgPd
2023-06-27 21:05:09.395652
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687066).
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 agm005687066
data_agm005687066
_cell_length_a 5.30223
_cell_length_b 9.05448
_cell_length_c 9.05449
_cell_angle_alpha 75.98822
_cell_angle_beta 81.89072
_cell_angle_gamma 81.89073
_cell_volume 414.95100
_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 0.08380 0.96833 0.69707 1.00000
Tb2 Tb 0.41620 0.30293 0.03167 1.00000
Tb3 Tb 0.91620 0.03167 0.30293 1.00000
Tb4 Tb 0.58380 0.69707 0.96833 1.00000
Tb5 Tb 0.25000 0.39116 0.60884 1.00000
Tb6 Tb 0.75000 0.60884 0.39116 1.00000
Hg1 Hg 0.53098 0.07800 0.80694 1.00000
Hg2 Hg 0.96902 0.19306 0.92200 1.00000
Hg3 Hg 0.46902 0.92200 0.19306 1.00000
Hg4 Hg 0.03098 0.80694 0.07800 1.00000
Hg5 Hg 0.63926 0.82676 0.60462 1.00000
Hg6 Hg 0.86074 0.39538 0.17324 1.00000
Hg7 Hg 0.36074 0.17324 0.39538 1.00000
Hg8 Hg 0.13926 0.60462 0.82676 1.00000
Pd1 Pd 0.18673 0.73967 0.48202 1.00000
Pd2 Pd 0.31327 0.51798 0.26033 1.00000
Pd3 Pd 0.81327 0.26033 0.51798 1.00000
Pd4 Pd 0.68673 0.48202 0.73967 1.00000
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