Zr2VRe3
Alexandria ALEXAlex-ID: agm003211971 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_9_spg194
Zr2VRe3
2021-12-04 17:27:44.089408
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003211971).
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 agm003211971
data_agm003211971
_cell_length_a 5.31659
_cell_length_b 5.31659
_cell_length_c 8.51667
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00001
_cell_volume 208.48148
_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
Zr1 Zr 0.33333 0.66667 0.43796 1.00000
Zr2 Zr 0.66667 0.33333 0.56204 1.00000
Zr3 Zr 0.66667 0.33333 0.93796 1.00000
Zr4 Zr 0.33333 0.66667 0.06204 1.00000
V1 V 0.00000 0.00000 0.50000 1.00000
V2 V 0.00000 0.00000 0.00000 1.00000
Re1 Re 0.83103 0.16897 0.25000 1.00000
Re2 Re 0.83103 0.66205 0.25000 1.00000
Re3 Re 0.33795 0.16897 0.25000 1.00000
Re4 Re 0.16897 0.83103 0.75000 1.00000
Re5 Re 0.16897 0.33795 0.75000 1.00000
Re6 Re 0.66205 0.83103 0.75000 1.00000
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