NbHg(H3Ru)2
Alexandria ALEXAlex-ID: agm007707572 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_2991_spg2
NbH3Ru2 HgH4 Hg
2025-04-28 22:58:12
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007707572).
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 agm007707572
data_agm007707572
_cell_length_a 5.92272
_cell_length_b 4.70653
_cell_length_c 7.50763
_cell_angle_alpha 95.16329
_cell_angle_beta 87.17793
_cell_angle_gamma 90.29235
_cell_volume 208.17676
_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
Nb1 Nb 0.17550 0.26955 0.59700 1.00000
Nb2 Nb 0.82450 0.73045 0.40300 1.00000
Hg1 Hg 0.26130 0.01972 0.96453 1.00000
Hg2 Hg 0.73870 0.98028 0.03547 1.00000
H1 H 0.12613 0.87348 0.30201 1.00000
H2 H 0.40024 0.50738 0.76637 1.00000
H3 H 0.87387 0.12652 0.69799 1.00000
H4 H 0.59976 0.49262 0.23363 1.00000
H5 H 0.18980 0.71716 0.53949 1.00000
H6 H 0.32132 0.31838 0.22911 1.00000
H7 H 0.81020 0.28284 0.46051 1.00000
H8 H 0.67868 0.68162 0.77089 1.00000
H9 H 0.49380 0.84654 0.39961 1.00000
H10 H 0.02089 0.53290 0.20591 1.00000
H11 H 0.50620 0.15346 0.60039 1.00000
H12 H 0.97911 0.46710 0.79409 1.00000
Ru1 Ru 0.95236 0.78620 0.70633 1.00000
Ru2 Ru 0.54987 0.22951 0.36348 1.00000
Ru3 Ru 0.04764 0.21380 0.29367 1.00000
Ru4 Ru 0.45013 0.77049 0.63652 1.00000
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