Hg4Te3Cl2
Alexandria ALEXAlex-ID: agm005658053 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_734_spg15
Hg3(TeCl)2 HgTe
2023-06-26 22:52:33.245681
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005658053).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005658053
data_agm005658053
_cell_length_a 11.75176
_cell_length_b 10.73777
_cell_length_c 10.73777
_cell_angle_alpha 86.35845
_cell_angle_beta 130.17285
_cell_angle_gamma 130.17286
_cell_volume 630.50939
_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
Hg1 Hg 0.59734 0.34264 0.91089 1.00000
Hg2 Hg 0.90266 0.08911 0.65736 1.00000
Hg3 Hg 0.40266 0.65736 0.08911 1.00000
Hg4 Hg 0.09734 0.91089 0.34264 1.00000
Hg5 Hg 0.92414 0.28813 0.33607 1.00000
Hg6 Hg 0.57586 0.66393 0.71187 1.00000
Hg7 Hg 0.07586 0.71187 0.66393 1.00000
Hg8 Hg 0.42414 0.33607 0.28813 1.00000
Te1 Te 0.06829 0.26952 0.99343 1.00000
Te2 Te 0.43171 0.00657 0.73048 1.00000
Te3 Te 0.93171 0.73048 0.00657 1.00000
Te4 Te 0.56829 0.99343 0.26952 1.00000
Te5 Te 0.75000 0.39053 0.60947 1.00000
Te6 Te 0.25000 0.60947 0.39053 1.00000
Cl1 Cl 0.64749 0.44620 0.17053 1.00000
Cl2 Cl 0.85251 0.82947 0.55380 1.00000
Cl3 Cl 0.35251 0.55380 0.82947 1.00000
Cl4 Cl 0.14749 0.17053 0.44620 1.00000
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