Tm6CuHg3Ru2
Alexandria ALEXAlex-ID: agm044796076 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_175_spg12
Tm6Cu2Hg3Ru Tm2HgRu
2024-11-01 17:54:04.331408
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044796076).
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 agm044796076
data_agm044796076
_cell_length_a 7.69086
_cell_length_b 7.69086
_cell_length_c 8.89734
_cell_angle_alpha 58.73168
_cell_angle_beta 58.73168
_cell_angle_gamma 37.05168
_cell_volume 265.36677
_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
Tm1 Tm 0.07371 0.07371 0.27865 1.00000
Tm2 Tm 0.25748 0.25748 0.71938 1.00000
Tm3 Tm 0.92629 0.92629 0.72135 1.00000
Tm4 Tm 0.40272 0.40272 0.28128 1.00000
Tm5 Tm 0.74252 0.74252 0.28062 1.00000
Tm6 Tm 0.59728 0.59728 0.71872 1.00000
Cu1 Cu 0.50000 0.50000 0.50000 1.00000
Hg1 Hg 0.33707 0.33707 0.99095 1.00000
Hg2 Hg 0.66293 0.66293 0.00905 1.00000
Hg3 Hg 0.00000 0.00000 0.00000 1.00000
Ru1 Ru 0.16514 0.16514 0.49906 1.00000
Ru2 Ru 0.83486 0.83486 0.50094 1.00000
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