PmHg(H2Ru)4
Alexandria ALEXAlex-ID: agm007014029 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D8_5_spg160
PmH5Ru HgH4 Ru Hg
2024-03-16 06:10:09.370944
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007014029).
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 agm007014029
data_agm007014029
_cell_length_a 5.72373
_cell_length_b 5.72373
_cell_length_c 5.72373
_cell_angle_alpha 60.51974
_cell_angle_beta 60.51974
_cell_angle_gamma 60.51974
_cell_volume 134.15062
_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
Pm1 Pm 0.61747 0.61747 0.61747 1.00000
Hg1 Hg 0.00202 0.00202 0.00202 1.00000
H1 H 0.73877 0.16182 0.73877 1.00000
H2 H 0.16182 0.73877 0.73877 1.00000
H3 H 0.73877 0.73877 0.16182 1.00000
H4 H 0.77755 0.77755 0.77755 1.00000
H5 H 0.32588 0.72683 0.32588 1.00000
H6 H 0.72683 0.32588 0.32588 1.00000
H7 H 0.32588 0.32588 0.72683 1.00000
H8 H 0.23300 0.23300 0.23300 1.00000
Ru1 Ru 0.36588 0.36588 0.36588 1.00000
Ru2 Ru 0.99927 0.48762 0.99927 1.00000
Ru3 Ru 0.48762 0.99927 0.99927 1.00000
Ru4 Ru 0.99927 0.99927 0.48762 1.00000
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