HfHg3Te2F6
Alexandria ALEXAlex-ID: agm017201655 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_10_spg12
HfHg8F6 HgTe HfF4 TeF4
2024-12-21 11:32:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017201655).
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 agm017201655
data_agm017201655
_cell_length_a 5.42139
_cell_length_b 7.30746
_cell_length_c 8.01556
_cell_angle_alpha 117.05139
_cell_angle_beta 76.39442
_cell_angle_gamma 89.96721
_cell_volume 272.74279
_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 0.50000 0.00000 0.00000 1.00000
Hg1 Hg 0.00000 0.50000 0.00000 1.00000
Hg2 Hg 0.50000 0.50000 0.50000 1.00000
Hg3 Hg 0.50000 0.00000 0.50000 1.00000
Te1 Te 0.11972 0.30405 0.60799 1.00000
Te2 Te 0.88028 0.69595 0.39201 1.00000
F1 F 0.72019 0.72314 0.84471 1.00000
F2 F 0.27981 0.27686 0.15529 1.00000
F3 F 0.70104 0.10077 0.20079 1.00000
F4 F 0.29896 0.89923 0.79921 1.00000
F5 F 0.28028 0.87889 0.15611 1.00000
F6 F 0.71972 0.12111 0.84389 1.00000
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