HfSeCl2
Alexandria ALEXAlex-ID: agm003630751 · 空间群: Pnna (#52)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_7606_spg14
HfSe2 HfCl4
2022-04-14 07:21:42.486659
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003630751).
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 agm003630751
data_agm003630751
_cell_length_a 6.43981
_cell_length_b 6.32257
_cell_length_c 11.43811
_cell_angle_alpha 89.99952
_cell_angle_beta 90.00009
_cell_angle_gamma 89.99900
_cell_volume 465.71627
_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
Hf1 Hf 0.00006 0.25000 0.60613 1.00000
Hf2 Hf 0.99994 0.75000 0.39387 1.00000
Hf3 Hf 0.50006 0.25000 0.89387 1.00000
Hf4 Hf 0.49994 0.75000 0.10613 1.00000
Se1 Se 0.24986 0.58493 0.24996 1.00000
Se2 Se 0.75014 0.41507 0.75004 1.00000
Se3 Se 0.74986 0.91507 0.25005 1.00000
Se4 Se 0.25014 0.08493 0.74995 1.00000
Cl1 Cl 0.71237 0.92863 0.93225 1.00000
Cl2 Cl 0.28763 0.07137 0.06775 1.00000
Cl3 Cl 0.21237 0.57137 0.56775 1.00000
Cl4 Cl 0.78763 0.42863 0.43225 1.00000
Cl5 Cl 0.71230 0.42864 0.06782 1.00000
Cl6 Cl 0.28770 0.57136 0.93218 1.00000
Cl7 Cl 0.21230 0.07137 0.43219 1.00000
Cl8 Cl 0.78770 0.92863 0.56781 1.00000
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