V3GaRu3
Alexandria ALEXAlex-ID: agm005990481 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_294_spg65
VGaRu2 V2Ru
2023-08-06 20:50:25.372899
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005990481).
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 agm005990481
data_agm005990481
_cell_length_a 5.91741
_cell_length_b 5.91741
_cell_length_c 5.87034
_cell_angle_alpha 89.99947
_cell_angle_beta 89.99949
_cell_angle_gamma 91.61323
_cell_volume 205.47286
_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 0.25852 0.25852 0.49993 1.00000
V2 V 0.27409 0.72591 0.50000 1.00000
V3 V 0.72591 0.27409 0.50000 1.00000
V4 V 0.24419 0.75581 1.00000 1.00000
V5 V 0.75581 0.24419 0.00000 1.00000
V6 V 0.74148 0.74148 0.50007 1.00000
Ga1 Ga 0.28633 0.28633 0.00005 1.00000
Ga2 Ga 0.71367 0.71367 0.99995 1.00000
Ru1 Ru 0.00004 0.00004 0.74372 1.00000
Ru2 Ru 0.49999 0.99996 0.25444 1.00000
Ru3 Ru 0.99996 0.49999 0.25444 1.00000
Ru4 Ru 0.50001 0.00004 0.74556 1.00000
Ru5 Ru 0.00004 0.50001 0.74556 1.00000
Ru6 Ru 0.99996 0.99996 0.25628 1.00000
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