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InBiO2

Alexandria ALEX

Alex-ID: agm003123780 · 空间群: Pna2_1 (#33)

基础信息

化学式
InBiO2
Alex-ID
agm003123780
元素数
3
位点数
16
空间群
Pna2_1 (#33)
晶系
orthorhombic
体积
305.32
ų
晶胞参数 a
5.8976
Å
晶胞参数 b
7.8295
Å
晶胞参数 c
6.6122
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
0.3167
eV/atom
形成能
-1.2710
eV/atom
校正后总能量
-86.6036
eV
原始总能量
-80.9852
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0352
eV
费米能级态密度
0.7173
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_123_spg33

分解产物

In2O3 Bi2O3 Bi

计算时间

2015-10-19 16:40:01

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: agm003123780).

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 agm003123780
data_agm003123780
_cell_length_a     5.89756
_cell_length_b     7.82954
_cell_length_c     6.61216
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.31769
_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 0.05348 0.33497 0.95447 1.00000
  Bi2 Bi 0.94652 0.66503 0.45447 1.00000
  Bi3 Bi 0.44652 0.83497 0.45447 1.00000
  Bi4 Bi 0.55348 0.16503 0.95447 1.00000
  O1 O 0.43275 0.84844 0.09280 1.00000
  O2 O 0.56725 0.15156 0.59280 1.00000
  O3 O 0.06725 0.34844 0.59280 1.00000
  O4 O 0.93275 0.65156 0.09280 1.00000
  O5 O 0.00771 0.89747 0.69545 1.00000
  O6 O 0.99229 0.10253 0.19545 1.00000
  O7 O 0.49229 0.39747 0.19545 1.00000
  O8 O 0.50771 0.60253 0.69545 1.00000
  In1 In 0.08198 0.89056 0.00707 1.00000
  In2 In 0.91802 0.10944 0.50707 1.00000
  In3 In 0.41802 0.39056 0.50707 1.00000
  In4 In 0.58198 0.60944 0.00707 1.00000
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