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Bi6IrRh

Alexandria ALEX

Alex-ID: agm069969296 · 空间群: P-31c (#163)

Alexandria Database API

基础信息

化学式
Bi6IrRh
Alex-ID
agm069969296
元素数
3
位点数
16
空间群
P-31c (#163)
晶系
trigonal
体积
447.50
ų
晶胞参数 a
6.7881
Å
晶胞参数 b
6.7881
Å
晶胞参数 c
11.2141
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Bi6IrRh
Bi
12.00 · 75.0%
Ir
2.00 · 12.5%
Rh
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.1237
eV/atom
形成能
0.0242
eV/atom
校正后总能量
-78.6094
eV
原始总能量
-78.6094
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
9.7180
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_38_spg194

分解产物

Bi4Rh Bi3Ir Bi2Rh

计算时间

2024-10-16 01:10:44.923397

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: agm069969296).

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 agm069969296
data_agm069969296
_cell_length_a     6.78812
_cell_length_b     6.78812
_cell_length_c     11.21412
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       447.50205
_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
  Bi1 Bi 0.35505 0.32605 0.37159 1.00000
  Bi2 Bi 0.64495 0.67395 0.62841 1.00000
  Bi3 Bi 0.97101 0.64495 0.37159 1.00000
  Bi4 Bi 0.35505 0.02899 0.12841 1.00000
  Bi5 Bi 0.02899 0.35505 0.62841 1.00000
  Bi6 Bi 0.64495 0.97101 0.87159 1.00000
  Bi7 Bi 0.67395 0.02899 0.37159 1.00000
  Bi8 Bi 0.97101 0.32605 0.12841 1.00000
  Bi9 Bi 0.32605 0.97101 0.62841 1.00000
  Bi10 Bi 0.02899 0.67395 0.87159 1.00000
  Bi11 Bi 0.67395 0.64495 0.12841 1.00000
  Bi12 Bi 0.32605 0.35505 0.87159 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.33333 0.66667 0.25000 1.00000
  Rh2 Rh 0.66667 0.33333 0.75000 1.00000
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