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Sr5Ag2Bi5

Alexandria ALEX

Alex-ID: agm005651782 · 空间群: C2/m (#12)

基础信息

化学式
Sr5Ag2Bi5
Alex-ID
agm005651782
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
409.81
ų
晶胞参数 a
4.8353
Å
晶胞参数 b
9.0417
Å
晶胞参数 c
10.0298
Å
α 角
84.38
°
β 角
76.05
°
γ 角
74.49
°

组成

元素组成(原子分数)
组成信息
化学式
Sr5Ag2Bi5
Sr
5.00 · 41.7%
Ag
2.00 · 16.7%
Bi
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0274
eV/atom
形成能
-0.6893
eV/atom
校正后总能量
-41.8264
eV
原始总能量
-41.8264
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.0578
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_19_spg12

分解产物

Sr2Bi3 Sr11Bi10 SrAgBi

计算时间

2023-06-19 07:35:53.468252

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: agm005651782).

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

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005651782
data_agm005651782
_cell_length_a     4.83534
_cell_length_b     9.04172
_cell_length_c     10.02984
_cell_angle_alpha  84.38173
_cell_angle_beta   76.05162
_cell_angle_gamma  74.49095
_cell_volume       409.81425
_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 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.39448 0.29996 0.91109 1.00000
  Sr3 Sr 0.30804 0.06609 0.31783 1.00000
  Sr4 Sr 0.69196 0.93391 0.68217 1.00000
  Sr5 Sr 0.60552 0.70004 0.08891 1.00000
  Ag1 Ag 0.86132 0.53297 0.74440 1.00000
  Ag2 Ag 0.13868 0.46703 0.25560 1.00000
  Bi1 Bi 0.93379 0.77269 0.35973 1.00000
  Bi2 Bi 0.24425 0.68817 0.82333 1.00000
  Bi3 Bi 0.75575 0.31183 0.17667 1.00000
  Bi4 Bi 0.06621 0.22731 0.64027 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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