NbHg(H4Ru)2
Alexandria ALEXAlex-ID: agm007620394 · 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
ABC2D8_29_spg2
H2 HgH4 NbH4Ru3 NbH2
2024-10-15 11:20:56.056995
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007620394).
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 agm007620394
data_agm007620394
_cell_length_a 4.32758
_cell_length_b 5.01730
_cell_length_c 5.90267
_cell_angle_alpha 95.85079
_cell_angle_beta 111.06159
_cell_angle_gamma 113.28110
_cell_volume 105.31929
_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 0.50000 0.50000 0.50000 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
H1 H 0.26990 0.63108 0.71150 1.00000
H2 H 0.89376 0.78618 0.41660 1.00000
H3 H 0.73010 0.36892 0.28850 1.00000
H4 H 0.29109 0.79789 0.39569 1.00000
H5 H 0.70891 0.20211 0.60431 1.00000
H6 H 0.41523 0.62672 0.17098 1.00000
H7 H 0.58477 0.37328 0.82902 1.00000
H8 H 0.10624 0.21382 0.58340 1.00000
Ru1 Ru 0.33612 0.98161 0.68338 1.00000
Ru2 Ru 0.66388 0.01839 0.31662 1.00000
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