VInHgI6
Alexandria ALEXAlex-ID: agm005100196 · 空间群: P312 (#149)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_77_spg149
InI2 VI3 HgI
2022-12-18 22:36:39.231527
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100196).
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 agm005100196
data_agm005100196
_cell_length_a 7.31629
_cell_length_b 7.31595
_cell_length_c 9.42602
_cell_angle_alpha 89.99689
_cell_angle_beta 89.99922
_cell_angle_gamma 60.01012
_cell_volume 436.98274
_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 0.66670 0.66670 0.49999 1.00000
In1 In 0.33328 0.33333 0.49999 1.00000
Hg1 Hg 1.00000 0.00002 0.99999 1.00000
I1 I 0.98016 0.36970 0.32571 1.00000
I2 I 0.36966 0.98020 0.67424 1.00000
I3 I 0.65002 0.36984 0.67423 1.00000
I4 I 0.98004 0.65015 0.67432 1.00000
I5 I 0.36979 0.65005 0.32576 1.00000
I6 I 0.65011 0.98007 0.32567 1.00000
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