Sr2HgBiSe5
Alexandria ALEXAlex-ID: agm005157449 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_220_spg36
HgSe Se SrSe Bi2Se3
2023-01-19 13:51:49.044555
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005157449).
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 agm005157449
data_agm005157449
_cell_length_a 4.27421
_cell_length_b 9.81208
_cell_length_c 12.72521
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.58006
_cell_volume 520.86941
_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 0.87982 0.75964 0.81144 1.00000
Sr2 Sr 0.10150 0.20299 0.67479 1.00000
Sr3 Sr 0.12018 0.24036 0.31144 1.00000
Sr4 Sr 0.89850 0.79701 0.17479 1.00000
Hg1 Hg 0.54544 0.09089 0.95447 1.00000
Hg2 Hg 0.45456 0.90911 0.45447 1.00000
Bi1 Bi 0.77600 0.55201 0.51537 1.00000
Bi2 Bi 0.22400 0.44799 0.01537 1.00000
Se1 Se 0.37053 0.74106 0.99829 1.00000
Se2 Se 0.71498 0.42995 0.85246 1.00000
Se3 Se 0.49947 0.99894 0.76570 1.00000
Se4 Se 0.26800 0.53601 0.68034 1.00000
Se5 Se 0.93369 0.86738 0.57112 1.00000
Se6 Se 0.62947 0.25894 0.49829 1.00000
Se7 Se 0.28502 0.57005 0.35246 1.00000
Se8 Se 0.50053 0.00106 0.26570 1.00000
Se9 Se 0.73200 0.46399 0.18034 1.00000
Se10 Se 0.06631 0.13262 0.07112 1.00000
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