VI2Cl
Alexandria ALEXAlex-ID: agm071293918 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_7399_spg62
VI2Cl
2024-12-12 14:11:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071293918).
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 agm071293918
data_agm071293918
_cell_length_a 6.32872
_cell_length_b 7.78940
_cell_length_c 12.32363
_cell_angle_alpha 89.99027
_cell_angle_beta 90.04990
_cell_angle_gamma 89.68358
_cell_volume 607.50813
_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 0.32700 0.75011 0.50008 1.00000
V2 V 0.17299 0.24987 0.00021 1.00000
V3 V 0.68806 0.25012 0.00019 1.00000
V4 V 0.81194 0.74988 0.50006 1.00000
I1 I 0.06982 0.69205 0.32260 1.00000
I2 I 0.42966 0.30795 0.82265 1.00000
I3 I 0.93109 0.19139 0.18016 1.00000
I4 I 0.56945 0.80855 0.67998 1.00000
I5 I 0.92843 0.53363 0.95565 1.00000
I6 I 0.57144 0.46634 0.45555 1.00000
I7 I 0.43233 0.96991 0.04419 1.00000
I8 I 0.06782 0.03019 0.54400 1.00000
Cl1 Cl 0.93147 0.08338 0.89856 1.00000
Cl2 Cl 0.56820 0.91666 0.39842 1.00000
Cl3 Cl 0.07081 0.58855 0.59880 1.00000
Cl4 Cl 0.42949 0.41141 0.09889 1.00000
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