Tl5(GaHg2)2
Alexandria ALEXAlex-ID: agm005654625 · 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
A2B4C5_789_spg12
Hg Ga Tl4Hg3
2023-06-21 15:25:45.280048
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005654625).
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 agm005654625
data_agm005654625
_cell_length_a 3.46174
_cell_length_b 7.34376
_cell_length_c 15.27873
_cell_angle_alpha 53.73475
_cell_angle_beta 96.50479
_cell_angle_gamma 89.99997
_cell_volume 310.07106
_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 0.79646 0.02114 0.59292 1.00000
Tl2 Tl 0.20354 0.97886 0.40708 1.00000
Tl3 Tl 0.89680 0.47643 0.79360 1.00000
Tl4 Tl 0.50000 0.00000 0.00000 1.00000
Tl5 Tl 0.10320 0.52357 0.20640 1.00000
Ga1 Ga 0.21918 0.46351 0.43836 1.00000
Ga2 Ga 0.78082 0.53649 0.56164 1.00000
Hg1 Hg 0.36628 0.16571 0.73256 1.00000
Hg2 Hg 0.04799 0.25931 0.09598 1.00000
Hg3 Hg 0.63372 0.83429 0.26744 1.00000
Hg4 Hg 0.95201 0.74069 0.90402 1.00000
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