ZrV2
Alexandria ALEXAlex-ID: agm005542200 · 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
AB2_55_spg194
V Zr
2023-05-28 15:13:47.632135
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005542200).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005542200
data_agm005542200
_cell_length_a 5.26191
_cell_length_b 5.26191
_cell_length_c 16.60622
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 398.18780
_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 0.00000 0.00000 0.09405 1.00000
Zr2 Zr 0.00000 0.00000 0.90595 1.00000
Zr3 Zr 0.00000 0.00000 0.59405 1.00000
Zr4 Zr 0.00000 0.00000 0.40595 1.00000
Zr5 Zr 0.66667 0.33333 0.84400 1.00000
Zr6 Zr 0.33333 0.66667 0.15600 1.00000
Zr7 Zr 0.33333 0.66667 0.34400 1.00000
Zr8 Zr 0.66667 0.33333 0.65600 1.00000
V1 V 0.66667 0.33333 0.12677 1.00000
V2 V 0.33333 0.66667 0.87323 1.00000
V3 V 0.33333 0.66667 0.62677 1.00000
V4 V 0.66667 0.33333 0.37323 1.00000
V5 V 0.00000 0.50000 0.00000 1.00000
V6 V 0.50000 0.50000 0.00000 1.00000
V7 V 0.50000 0.00000 0.00000 1.00000
V8 V 0.00000 0.50000 0.50000 1.00000
V9 V 0.50000 0.50000 0.50000 1.00000
V10 V 0.50000 0.00000 0.50000 1.00000
V11 V 0.32793 0.16397 0.25000 1.00000
V12 V 0.83604 0.16397 0.25000 1.00000
V13 V 0.83604 0.67207 0.25000 1.00000
V14 V 0.67207 0.83603 0.75000 1.00000
V15 V 0.16396 0.83603 0.75000 1.00000
V16 V 0.16396 0.32793 0.75000 1.00000
