V2H5Ru2
Alexandria ALEXAlex-ID: agm007129278 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_129_spg46
VH4Ru3 VH2 Ru
2025-05-27 00:23:36
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007129278).
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 agm007129278
data_agm007129278
_cell_length_a 4.03865
_cell_length_b 4.12916
_cell_length_c 8.73786
_cell_angle_alpha 103.69376
_cell_angle_beta 103.23428
_cell_angle_gamma 90.00441
_cell_volume 137.58547
_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
V1 V 0.00850 0.02086 0.01297 1.00000
V2 V 0.50887 0.49270 0.01284 1.00000
V3 V 0.26079 0.28760 0.52639 1.00000
V4 V 0.76108 0.73803 0.52645 1.00000
H1 H 0.68997 0.18529 0.88071 1.00000
H2 H 0.82045 0.81255 0.13332 1.00000
H3 H 0.19030 0.19533 0.88070 1.00000
H4 H 0.32063 0.82166 0.13322 1.00000
H5 H 0.10528 0.21795 0.27013 1.00000
H6 H 0.90019 0.80695 0.75892 1.00000
H7 H 0.60430 0.55144 0.26792 1.00000
H8 H 0.40092 0.45163 0.75882 1.00000
H9 H 0.45594 0.95874 0.40917 1.00000
H10 H 0.95573 0.94964 0.40921 1.00000
Ru1 Ru 0.63978 0.14239 0.26571 1.00000
Ru2 Ru 0.36892 0.86828 0.74413 1.00000
Ru3 Ru 0.13951 0.62362 0.26530 1.00000
Ru4 Ru 0.86883 0.37534 0.74410 1.00000
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