V2CrH6Ru
Alexandria ALEXAlex-ID: agm007612259 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_17_spg2
CrH2Ru VH2
2025-05-27 20:35:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007612259).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007612259
data_agm007612259
_cell_length_a 4.09042
_cell_length_b 4.09042
_cell_length_c 5.00547
_cell_angle_alpha 66.90873
_cell_angle_beta 113.09127
_cell_angle_gamma 89.74680
_cell_volume 69.61677
_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 0.72547 0.79496 0.38988 1.00000
V2 V 0.20504 0.27453 0.38988 1.00000
Cr1 Cr 0.95875 0.04125 0.84134 1.00000
H1 H 0.83040 0.16960 0.10670 1.00000
H2 H 0.20674 0.79326 0.45340 1.00000
H3 H 0.33037 0.66963 0.12285 1.00000
H4 H 0.32560 0.16519 0.10973 1.00000
H5 H 0.60662 0.39338 0.61931 1.00000
H6 H 0.83481 0.67440 0.10973 1.00000
Ru1 Ru 0.45090 0.54910 0.85752 1.00000
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