RbBi3Se5
Alexandria ALEXAlex-ID: agm006229010 · 空间群: C2/m (#12)
基础信息
化学式
RbBi3Se5
Alex-ID
agm006229010
元素数
3
位点数
54
空间群
C2/m (#12)
晶系
monoclinic
体积
1,762.56
ų
晶胞参数 a
18.7913
Å
晶胞参数 b
18.7913
Å
晶胞参数 c
25.7687
Å
α 角
60.41
°
β 角
60.41
°
γ 角
12.90
°
组成
元素组成（原子分数）
组成信息
化学式
RbBi3Se5
Rb
6.00 · 11.1%
Bi
18.00 · 33.3%
Se
30.00 · 55.6%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.5821
eV/atom
校正后总能量
-211.8157
eV
原始总能量
-211.8157
eV
电子结构
间接带隙
0.7427
eV
直接带隙
0.8405
eV
费米能级态密度
-0.4667
总磁矩
0.0000
μB
其他信息
原型 ID
AB3C5_47_spg12
分解产物
RbBi3Se5
计算时间
2024-10-21 08:11:50
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006229010).
文献引用
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
BibTeX
@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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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006229010
data_agm006229010
_cell_length_a 18.79134
_cell_length_b 18.79134
_cell_length_c 25.76868
_cell_angle_alpha 60.40506
_cell_angle_beta 60.40506
_cell_angle_gamma 12.89856
_cell_volume 1762.55922
_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 0.82543 0.82543 0.69378 1.00000
Rb2 Rb 0.17457 0.17457 0.30622 1.00000
Rb3 Rb 0.52577 0.52577 0.28389 1.00000
Rb4 Rb 0.47423 0.47423 0.71611 1.00000
Rb5 Rb 0.33746 0.33746 0.15340 1.00000
Rb6 Rb 0.66254 0.66254 0.84660 1.00000
Bi1 Bi 0.84191 0.84191 0.84302 1.00000
Bi2 Bi 0.15809 0.15809 0.15698 1.00000
Bi3 Bi 0.61091 0.61091 0.06034 1.00000
Bi4 Bi 0.38909 0.38909 0.93966 1.00000
Bi5 Bi 0.69492 0.69492 0.50749 1.00000
Bi6 Bi 0.30508 0.30508 0.49251 1.00000
Bi7 Bi 0.45590 0.45590 0.16143 1.00000
Bi8 Bi 0.54410 0.54410 0.83857 1.00000
Bi9 Bi 0.77736 0.77736 0.05218 1.00000
Bi10 Bi 0.22264 0.22264 0.94782 1.00000
Bi11 Bi 0.88818 0.88818 0.32534 1.00000
Bi12 Bi 0.11182 0.11182 0.67466 1.00000
Bi13 Bi 0.91069 0.91069 0.48568 1.00000
Bi14 Bi 0.08931 0.08931 0.51432 1.00000
Bi15 Bi 0.50000 0.50000 0.50000 1.00000
Bi16 Bi 0.72478 0.72478 0.65694 1.00000
Bi17 Bi 0.27522 0.27522 0.34306 1.00000
Bi18 Bi 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.81335 0.81335 0.56353 1.00000
Se2 Se 0.18665 0.18665 0.43647 1.00000
Se3 Se 0.60514 0.60514 0.59063 1.00000
Se4 Se 0.39486 0.39486 0.40937 1.00000
Se5 Se 0.63128 0.63128 0.24213 1.00000
Se6 Se 0.36872 0.36872 0.75787 1.00000
Se7 Se 0.96926 0.96926 0.23750 1.00000
Se8 Se 0.03074 0.03074 0.76250 1.00000
Se9 Se 0.85676 0.85676 0.03516 1.00000
Se10 Se 0.14324 0.14324 0.96484 1.00000
Se11 Se 0.78775 0.78775 0.42286 1.00000
Se12 Se 0.21225 0.21225 0.57714 1.00000
Se13 Se 0.59181 0.59181 0.43625 1.00000
Se14 Se 0.40819 0.40819 0.56375 1.00000
Se15 Se 0.76414 0.76414 0.27863 1.00000
Se16 Se 0.23586 0.23586 0.72137 1.00000
Se17 Se 0.92403 0.92403 0.11833 1.00000
Se18 Se 0.07597 0.07597 0.88167 1.00000
Se19 Se 0.53189 0.53189 0.04823 1.00000
Se20 Se 0.46811 0.46811 0.95177 1.00000
Se21 Se 0.99776 0.99776 0.41966 1.00000
Se22 Se 0.00224 0.00224 0.58034 1.00000
Se23 Se 0.24690 0.24690 0.13873 1.00000
Se24 Se 0.75310 0.75310 0.86127 1.00000
Se25 Se 0.91689 0.91689 0.84870 1.00000
Se26 Se 0.08311 0.08311 0.15130 1.00000
Se27 Se 0.69120 0.69120 0.05136 1.00000
Se28 Se 0.30880 0.30880 0.94864 1.00000
Se29 Se 0.36689 0.36689 0.26854 1.00000
Se30 Se 0.63311 0.63311 0.73146 1.00000
