RbBiSb2PbSe6
Alexandria ALEXAlex-ID: agm010909786 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2E6_18_spg14
Rb2Sb8Se13 RbSbSe2 RbBi3Se5 PbSe
2024-06-01 20:02:57.572455
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010909786).
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 agm010909786
data_agm010909786
_cell_length_a 26.82892
_cell_length_b 8.05203
_cell_length_c 8.98438
_cell_angle_alpha 50.94283
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1507.12034
_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
Rb1 Rb 0.06936 0.63624 0.42934 1.00000
Rb2 Rb 0.93064 0.36376 0.57066 1.00000
Rb3 Rb 0.56936 0.36376 0.07066 1.00000
Rb4 Rb 0.43064 0.63624 0.92934 1.00000
Bi1 Bi 0.42735 0.54007 0.49167 1.00000
Bi2 Bi 0.57265 0.45993 0.50833 1.00000
Bi3 Bi 0.92735 0.45993 0.00833 1.00000
Bi4 Bi 0.07265 0.54007 0.99167 1.00000
Sb1 Sb 0.33726 0.13256 0.98066 1.00000
Sb2 Sb 0.66274 0.86744 0.01934 1.00000
Sb3 Sb 0.83726 0.86744 0.51934 1.00000
Sb4 Sb 0.16274 0.13256 0.48066 1.00000
Sb5 Sb 0.16953 0.12223 0.93151 1.00000
Sb6 Sb 0.83047 0.87777 0.06849 1.00000
Sb7 Sb 0.66953 0.87777 0.56849 1.00000
Sb8 Sb 0.33047 0.12223 0.43151 1.00000
Pb1 Pb 0.25232 0.57989 0.47033 1.00000
Pb2 Pb 0.74768 0.42011 0.52967 1.00000
Pb3 Pb 0.75232 0.42011 0.02967 1.00000
Pb4 Pb 0.24768 0.57989 0.97033 1.00000
Se1 Se 0.50834 0.62058 0.63094 1.00000
Se2 Se 0.49166 0.37942 0.36906 1.00000
Se3 Se 0.00834 0.37942 0.86906 1.00000
Se4 Se 0.99166 0.62058 0.13094 1.00000
Se5 Se 0.33161 0.55312 0.73660 1.00000
Se6 Se 0.66839 0.44688 0.26340 1.00000
Se7 Se 0.83161 0.44688 0.76340 1.00000
Se8 Se 0.16839 0.55312 0.23660 1.00000
Se9 Se 0.16849 0.53753 0.74555 1.00000
Se10 Se 0.83151 0.46247 0.25445 1.00000
Se11 Se 0.66849 0.46247 0.75445 1.00000
Se12 Se 0.33151 0.53753 0.24555 1.00000
Se13 Se 0.25273 0.10712 0.25671 1.00000
Se14 Se 0.74727 0.89288 0.74329 1.00000
Se15 Se 0.75273 0.89288 0.24329 1.00000
Se16 Se 0.24727 0.10712 0.75671 1.00000
Se17 Se 0.58889 0.88022 0.20497 1.00000
Se18 Se 0.41111 0.11978 0.79503 1.00000
Se19 Se 0.08889 0.11978 0.29503 1.00000
Se20 Se 0.91111 0.88022 0.70497 1.00000
Se21 Se 0.40016 0.09095 0.24074 1.00000
Se22 Se 0.59984 0.90905 0.75926 1.00000
Se23 Se 0.90016 0.90905 0.25926 1.00000
Se24 Se 0.09984 0.09095 0.74074 1.00000
