Sr4Tl4Hg3
Alexandria ALEXAlex-ID: agm005709093 · 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
A3B4C4_105_spg12
SrTlHg SrTl2 Sr4Tl3Hg
2023-06-29 23:59:08.919305
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005709093).
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 agm005709093
data_agm005709093
_cell_length_a 3.98660
_cell_length_b 5.16680
_cell_length_c 17.84406
_cell_angle_alpha 81.70794
_cell_angle_beta 75.60634
_cell_angle_gamma 89.94010
_cell_volume 352.05978
_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
Sr1 Sr 0.58429 0.55469 0.88836 1.00000
Sr2 Sr 0.41568 0.44529 0.11164 1.00000
Sr3 Sr 0.14049 0.82099 0.35937 1.00000
Sr4 Sr 0.85948 0.17898 0.64063 1.00000
Tl1 Tl 0.17009 0.09089 0.81576 1.00000
Tl2 Tl 0.46876 0.27262 0.45508 1.00000
Tl3 Tl 0.53121 0.72736 0.54492 1.00000
Tl4 Tl 0.82989 0.90908 0.18424 1.00000
Hg1 Hg 0.25426 0.63814 0.72086 1.00000
Hg2 Hg 0.74572 0.36183 0.27914 1.00000
Hg3 Hg 0.99999 0.99999 0.00000 1.00000
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