Bi(AuSe3)4
Alexandria ALEXAlex-ID: agm099396366 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C12_2068_spg1
AuSe Se Bi2Se3
2025-04-22 13:01:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099396366).
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
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# CIF generated by HEAS from Alexandria entry agm099396366
data_agm099396366
_cell_length_a 6.14900
_cell_length_b 9.40925
_cell_length_c 9.73407
_cell_angle_alpha 82.26885
_cell_angle_beta 104.23111
_cell_angle_gamma 99.30860
_cell_volume 536.06712
_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
Bi1 Bi 0.65447 0.19694 0.23585 1.00000
Au1 Au 0.95067 0.97931 0.99289 1.00000
Au2 Au 0.03619 0.65802 0.10861 1.00000
Au3 Au 0.24202 0.12627 0.41617 1.00000
Au4 Au 0.12768 0.57159 0.43656 1.00000
Se1 Se 0.42656 0.22010 0.83017 1.00000
Se2 Se 0.30632 0.57405 0.99910 1.00000
Se3 Se 0.55583 0.17117 0.63716 1.00000
Se4 Se 0.54751 0.80760 0.66099 1.00000
Se5 Se 0.46104 0.93516 0.38119 1.00000
Se6 Se 0.50367 0.50327 0.22989 1.00000
Se7 Se 0.44598 0.99924 0.97861 1.00000
Se8 Se 0.49714 0.56573 0.60794 1.00000
Se9 Se 0.04419 0.17620 0.14929 1.00000
Se10 Se 0.81947 0.69738 0.28031 1.00000
Se11 Se 0.98176 0.27793 0.47544 1.00000
Se12 Se 0.89949 0.79005 0.82983 1.00000
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