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SnBi5Rh3

Alexandria ALEX

Alex-ID: agm003563701 · 空间群: C2/m (#12)

基础信息

化学式
SnBi5Rh3
Alex-ID
agm003563701
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
481.30
ų
晶胞参数 a
7.4781
Å
晶胞参数 b
7.4781
Å
晶胞参数 c
10.1890
Å
α 角
66.89
°
β 角
66.89
°
γ 角
78.43
°

组成

元素组成(原子分数)
组成信息
化学式
SnBi5Rh3
Sn
2.00 · 11.1%
Bi
10.00 · 55.6%
Rh
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.1784
eV/atom
形成能
-0.0741
eV/atom
校正后总能量
-92.2576
eV
原始总能量
-92.2576
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0354
eV
费米能级态密度
9.1369
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_201_spg12

分解产物

Bi4Rh Bi2Rh SnRh

计算时间

2022-03-25 05:13:56.400910

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: agm003563701).

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 agm003563701
data_agm003563701
_cell_length_a     7.47815
_cell_length_b     7.47815
_cell_length_c     10.18896
_cell_angle_alpha  66.89205
_cell_angle_beta   66.89205
_cell_angle_gamma  78.42929
_cell_volume       481.29936
_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
  Sn1 Sn 0.06496 0.06496 0.71041 1.00000
  Sn2 Sn 0.93504 0.93504 0.28959 1.00000
  Bi1 Bi 0.96170 0.41017 0.38561 1.00000
  Bi2 Bi 0.30153 0.69847 0.00000 1.00000
  Bi3 Bi 0.75570 0.75570 0.01187 1.00000
  Bi4 Bi 0.44285 0.44285 0.36768 1.00000
  Bi5 Bi 0.55715 0.55715 0.63232 1.00000
  Bi6 Bi 0.24430 0.24430 0.98813 1.00000
  Bi7 Bi 0.41017 0.96170 0.38561 1.00000
  Bi8 Bi 0.69847 0.30153 0.00000 1.00000
  Bi9 Bi 0.03830 0.58983 0.61439 1.00000
  Bi10 Bi 0.58983 0.03830 0.61439 1.00000
  Rh1 Rh 0.68605 0.68605 0.79603 1.00000
  Rh2 Rh 0.70555 0.70555 0.29516 1.00000
  Rh3 Rh 0.00000 0.00000 0.00000 1.00000
  Rh4 Rh 0.00000 0.00000 0.50000 1.00000
  Rh5 Rh 0.31395 0.31395 0.20397 1.00000
  Rh6 Rh 0.29445 0.29445 0.70484 1.00000
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