TlHg3Sb
Alexandria ALEXAlex-ID: agm005804700 · 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
ABC3_4855_spg12
Sb Hg Tl2Sb
2023-07-05 16:57:02.701047
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005804700).
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 agm005804700
data_agm005804700
_cell_length_a 5.15497
_cell_length_b 7.99340
_cell_length_c 7.98937
_cell_angle_alpha 105.39947
_cell_angle_beta 89.99940
_cell_angle_gamma 108.81058
_cell_volume 299.11185
_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 0.85675 0.71350 0.99863 1.00000
Tl2 Tl 0.14325 0.28650 0.00137 1.00000
Hg1 Hg 0.04330 0.08660 0.36307 1.00000
Hg2 Hg 0.95670 0.91340 0.63693 1.00000
Hg3 Hg 0.35602 0.71204 0.27062 1.00000
Hg4 Hg 0.64398 0.28796 0.72938 1.00000
Hg5 Hg 0.23592 0.47185 0.60847 1.00000
Hg6 Hg 0.76408 0.52815 0.39153 1.00000
Sb1 Sb 0.56041 0.12082 0.18358 1.00000
Sb2 Sb 0.43959 0.87918 0.81642 1.00000
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