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InBiO2

Alexandria ALEX

Alex-ID: agm003123781 · 空间群: Pna2_1 (#33)

基础信息

化学式
InBiO2
Alex-ID
agm003123781
元素数
3
位点数
16
空间群
Pna2_1 (#33)
晶系
orthorhombic
体积
327.64
ų
晶胞参数 a
5.5774
Å
晶胞参数 b
11.2116
Å
晶胞参数 c
5.2396
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
InBiO2
Bi
4.00 · 25.0%
O
8.00 · 50.0%
In
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.2556
eV/atom
形成能
-1.3321
eV/atom
校正后总能量
-87.5820
eV
原始总能量
-81.9637
eV

电子结构

间接带隙
0.7580
eV
直接带隙
1.1078
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_2251_spg33

分解产物

In2O3 Bi2O3 Bi

计算时间

2015-10-19 19:21:12

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: agm003123781).

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 agm003123781
data_agm003123781
_cell_length_a     5.57741
_cell_length_b     11.21162
_cell_length_c     5.23962
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.64279
_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 0.10794 0.87186 0.00114 1.00000
  Bi2 Bi 0.89206 0.12814 0.50114 1.00000
  Bi3 Bi 0.39206 0.37186 0.50114 1.00000
  Bi4 Bi 0.60794 0.62814 0.00114 1.00000
  O1 O 0.45224 0.80389 0.11917 1.00000
  O2 O 0.54776 0.19611 0.61917 1.00000
  O3 O 0.04776 0.30389 0.61917 1.00000
  O4 O 0.95224 0.69611 0.11917 1.00000
  O5 O 0.18754 0.82237 0.61817 1.00000
  O6 O 0.81246 0.17763 0.11817 1.00000
  O7 O 0.31246 0.32237 0.11817 1.00000
  O8 O 0.68754 0.67763 0.61817 1.00000
  In1 In 0.93296 0.36770 0.01132 1.00000
  In2 In 0.06704 0.63230 0.51132 1.00000
  In3 In 0.56704 0.86770 0.51132 1.00000
  In4 In 0.43296 0.13230 0.01132 1.00000
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