Tl3Hg2As
Alexandria ALEXAlex-ID: agm005750797 · 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
AB2C3_229_spg2
Tl6Hg2As Tl4Hg3 As
2023-08-07 05:08:18.284922
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005750797).
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 agm005750797
data_agm005750797
_cell_length_a 7.27599
_cell_length_b 7.31121
_cell_length_c 7.31121
_cell_angle_alpha 106.70550
_cell_angle_beta 97.75239
_cell_angle_gamma 97.75239
_cell_volume 362.87741
_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
Tl1 Tl 0.03324 0.22669 0.38809 1.00000
Tl2 Tl 0.53324 0.38809 0.22669 1.00000
Tl3 Tl 0.00000 0.50000 0.00000 1.00000
Tl4 Tl 0.96676 0.77331 0.61191 1.00000
Tl5 Tl 0.50000 0.00000 0.50000 1.00000
Tl6 Tl 0.46676 0.61191 0.77331 1.00000
Hg1 Hg 0.25000 0.92693 0.07307 1.00000
Hg2 Hg 0.25000 0.20351 0.79649 1.00000
Hg3 Hg 0.75000 0.07307 0.92693 1.00000
Hg4 Hg 0.75000 0.79649 0.20351 1.00000
As1 As 0.25000 0.60621 0.39379 1.00000
As2 As 0.75000 0.39379 0.60621 1.00000
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