导航

HEAS Data Platform · 材料科学计算数据库

Bi3Rh3O11

Alexandria ALEX

Alex-ID: agm008404075 · 空间群: Pn-3 (#201)

Alexandria Database API

基础信息

化学式
Bi3Rh3O11
Alex-ID
agm008404075
元素数
3
位点数
68
空间群
Pn-3 (#201)
晶系
cubic
体积
837.30
ų
晶胞参数 a
9.4253
Å
晶胞参数 b
9.4253
Å
晶胞参数 c
9.4253
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Bi3Rh3O11
Bi
12.00 · 17.6%
Rh
12.00 · 17.6%
O
44.00 · 64.7%

能量与稳定性

凸包上方能量
0.0030
eV/atom
形成能
-1.4250
eV/atom
校正后总能量
-449.8506
eV
原始总能量
-418.9498
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
39.9846
总磁矩
2.1153
μB

其他信息

原型 ID

A3B3C11_0_spg201

分解产物

Bi2Rh2O7 BiO4 RhO2

计算时间

2024-12-05 13:54:55

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: agm008404075).

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 agm008404075
data_agm008404075
_cell_length_a     9.42525
_cell_length_b     9.42525
_cell_length_c     9.42525
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       837.29632
_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 0.75000 0.75000 0.75000 1.00000
  Bi2 Bi 0.25000 0.25000 0.75000 1.00000
  Bi3 Bi 0.75000 0.25000 0.25000 1.00000
  Bi4 Bi 0.25000 0.75000 0.25000 1.00000
  Bi5 Bi 0.13402 0.13402 0.13402 1.00000
  Bi6 Bi 0.86598 0.86598 0.13402 1.00000
  Bi7 Bi 0.13402 0.86598 0.86598 1.00000
  Bi8 Bi 0.86598 0.13402 0.86598 1.00000
  Bi9 Bi 0.36598 0.36598 0.36598 1.00000
  Bi10 Bi 0.63402 0.63402 0.36598 1.00000
  Bi11 Bi 0.36598 0.63402 0.63402 1.00000
  Bi12 Bi 0.63402 0.36598 0.63402 1.00000
  Rh1 Rh 0.15883 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.15883 0.50000 1.00000
  Rh3 Rh 0.50000 0.00000 0.15883 1.00000
  Rh4 Rh 0.00000 0.84117 0.50000 1.00000
  Rh5 Rh 0.50000 0.00000 0.84117 1.00000
  Rh6 Rh 0.84117 0.50000 0.00000 1.00000
  Rh7 Rh 0.34117 0.00000 0.50000 1.00000
  Rh8 Rh 0.50000 0.34117 0.00000 1.00000
  Rh9 Rh 0.00000 0.50000 0.34117 1.00000
  Rh10 Rh 0.50000 0.65883 0.00000 1.00000
  Rh11 Rh 0.00000 0.50000 0.65883 1.00000
  Rh12 Rh 0.65883 0.00000 0.50000 1.00000
  O1 O 0.36051 0.00000 0.00000 1.00000
  O2 O 0.00000 0.36051 0.00000 1.00000
  O3 O 0.00000 0.00000 0.36051 1.00000
  O4 O 0.00000 0.63949 0.00000 1.00000
  O5 O 0.00000 0.00000 0.63949 1.00000
  O6 O 0.63949 0.00000 0.00000 1.00000
  O7 O 0.13949 0.50000 0.50000 1.00000
  O8 O 0.50000 0.13949 0.50000 1.00000
  O9 O 0.50000 0.50000 0.13949 1.00000
  O10 O 0.50000 0.86051 0.50000 1.00000
  O11 O 0.50000 0.50000 0.86051 1.00000
  O12 O 0.86051 0.50000 0.50000 1.00000
  O13 O 0.89669 0.89669 0.89669 1.00000
  O14 O 0.10331 0.10331 0.89669 1.00000
  O15 O 0.89669 0.10331 0.10331 1.00000
  O16 O 0.10331 0.89669 0.10331 1.00000
  O17 O 0.60331 0.60331 0.60331 1.00000
  O18 O 0.39669 0.39669 0.60331 1.00000
  O19 O 0.60331 0.39669 0.39669 1.00000
  O20 O 0.39669 0.60331 0.39669 1.00000
  O21 O 0.32988 0.99421 0.28777 1.00000
  O22 O 0.28777 0.32988 0.99421 1.00000
  O23 O 0.99421 0.28777 0.32988 1.00000
  O24 O 0.00579 0.71223 0.32988 1.00000
  O25 O 0.28777 0.67012 0.00579 1.00000
  O26 O 0.00579 0.28777 0.67012 1.00000
  O27 O 0.71223 0.67012 0.99421 1.00000
  O28 O 0.71223 0.32988 0.00579 1.00000
  O29 O 0.99421 0.71223 0.67012 1.00000
  O30 O 0.32988 0.00579 0.71223 1.00000
  O31 O 0.67012 0.99421 0.71223 1.00000
  O32 O 0.67012 0.00579 0.28777 1.00000
  O33 O 0.17012 0.50579 0.21223 1.00000
  O34 O 0.21223 0.17012 0.50579 1.00000
  O35 O 0.50579 0.21223 0.17012 1.00000
  O36 O 0.49421 0.78777 0.17012 1.00000
  O37 O 0.21223 0.82988 0.49421 1.00000
  O38 O 0.49421 0.21223 0.82988 1.00000
  O39 O 0.78777 0.82988 0.50579 1.00000
  O40 O 0.78777 0.17012 0.49421 1.00000
  O41 O 0.50579 0.78777 0.82988 1.00000
  O42 O 0.17012 0.49421 0.78777 1.00000
  O43 O 0.82988 0.50579 0.78777 1.00000
  O44 O 0.82988 0.49421 0.21223 1.00000
获取直接链接