V2H5Ru2
Alexandria ALEXAlex-ID: agm007308343 · 空间群: Imma (#74)
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 00:43:02
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007308343).
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 agm007308343
data_agm007308343
_cell_length_a 8.66877
_cell_length_b 8.66877
_cell_length_c 8.66877
_cell_angle_alpha 153.07492
_cell_angle_beta 153.11842
_cell_angle_gamma 38.41394
_cell_volume 133.15940
_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 0.15337 0.66531 0.56441 1.00000
V2 V 0.84663 0.41105 0.51195 1.00000
V3 V 0.60090 0.16531 0.51195 1.00000
V4 V 0.39910 0.91105 0.56441 1.00000
H1 H 0.18878 0.72701 0.03820 1.00000
H2 H 0.81122 0.84942 0.53823 1.00000
H3 H 0.18881 0.22701 0.53823 1.00000
H4 H 0.81119 0.34942 0.03820 1.00000
H5 H 0.15266 0.17990 0.04919 1.00000
H6 H 0.84734 0.89653 0.02724 1.00000
H7 H 0.63071 0.67990 0.02724 1.00000
H8 H 0.36929 0.39653 0.04919 1.00000
H9 H 0.77744 0.28743 0.56487 1.00000
H10 H 0.22256 0.78743 0.51000 1.00000
Ru1 Ru 1.00000 0.03822 0.03822 1.00000
Ru2 Ru 0.50000 0.53822 0.03822 1.00000
Ru3 Ru 0.25418 0.28816 0.04233 1.00000
Ru4 Ru 0.74582 0.78816 0.03398 1.00000
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