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Sr3Hg3Bi4

Alexandria ALEX

Alex-ID: agm005682875 · 空间群: I-43d (#220)

Alexandria Database API

基础信息

化学式
Sr3Hg3Bi4
Alex-ID
agm005682875
元素数
3
位点数
20
空间群
I-43d (#220)
晶系
cubic
体积
648.82
ų
晶胞参数 a
9.4460
Å
晶胞参数 b
9.4460
Å
晶胞参数 c
9.4460
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Sr3Hg3Bi4
Sr
6.00 · 30.0%
Hg
6.00 · 30.0%
Bi
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.0093
eV/atom
形成能
-0.5089
eV/atom
校正后总能量
-53.5281
eV
原始总能量
-53.5281
eV

电子结构

间接带隙
0.0745
eV
直接带隙
0.1910
eV
费米能级态密度
3.6273
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C4_1_spg220

分解产物

Sr3(Hg2Bi)2 Sr2Bi3 Hg

计算时间

2023-06-29 09:06:50.720118

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: agm005682875).

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 agm005682875
data_agm005682875
_cell_length_a     9.44601
_cell_length_b     9.44601
_cell_length_c     9.44601
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       648.81891
_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 0.62500 0.75000 0.87500 1.00000
  Sr2 Sr 0.87500 0.25000 0.62500 1.00000
  Sr3 Sr 0.12500 0.37500 0.25000 1.00000
  Sr4 Sr 0.37500 0.12500 0.75000 1.00000
  Sr5 Sr 0.25000 0.87500 0.12500 1.00000
  Sr6 Sr 0.75000 0.62500 0.37500 1.00000
  Hg1 Hg 0.12500 0.75000 0.37500 1.00000
  Hg2 Hg 0.37500 0.25000 0.12500 1.00000
  Hg3 Hg 0.62500 0.87500 0.25000 1.00000
  Hg4 Hg 0.87500 0.62500 0.75000 1.00000
  Hg5 Hg 0.25000 0.37500 0.62500 1.00000
  Hg6 Hg 0.75000 0.12500 0.87500 1.00000
  Bi1 Bi 0.00000 0.00000 0.32742 1.00000
  Bi2 Bi 0.50000 0.32742 0.50000 1.00000
  Bi3 Bi 0.67258 0.17258 0.17258 1.00000
  Bi4 Bi 0.00000 0.00000 0.82742 1.00000
  Bi5 Bi 0.82742 0.50000 1.00000 1.00000
  Bi6 Bi 0.50000 0.82742 0.50000 1.00000
  Bi7 Bi 0.32742 0.50000 1.00000 1.00000
  Bi8 Bi 0.17258 0.67258 0.67258 1.00000
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