导航

HEAS Data Platform · 材料科学计算数据库

InBiO2

Alexandria ALEX

Alex-ID: agm003123787 · 空间群: Cc (#9)

基础信息

化学式
InBiO2
Alex-ID
agm003123787
元素数
3
位点数
8
空间群
Cc (#9)
晶系
monoclinic
体积
168.32
ų
晶胞参数 a
15.3326
Å
晶胞参数 b
5.4960
Å
晶胞参数 c
5.4960
Å
α 角
98.01
°
β 角
134.59
°
γ 角
45.41
°

组成

元素组成(原子分数)
组成信息
化学式
InBiO2
Bi
2.00 · 25.0%
O
4.00 · 50.0%
In
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.3127
eV/atom
形成能
-1.2750
eV/atom
校正后总能量
-43.3340
eV
原始总能量
-40.5249
eV

电子结构

间接带隙
0.7162
eV
直接带隙
0.7189
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1403_spg15

分解产物

In2O3 Bi2O3 Bi

计算时间

2015-10-19 16:47:20

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: agm003123787).

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 agm003123787
data_agm003123787
_cell_length_a     15.33263
_cell_length_b     5.49596
_cell_length_c     5.49596
_cell_angle_alpha  98.00603
_cell_angle_beta   134.59367
_cell_angle_gamma  45.40633
_cell_volume       168.31907
_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 0.27481 0.59601 0.68947 1.00000
  Bi2 Bi 0.77481 0.81053 0.90399 1.00000
  O1 O 0.16320 0.14972 0.43758 1.00000
  O2 O 0.66320 0.06242 0.35028 1.00000
  O3 O 0.33653 0.59110 0.18640 1.00000
  O4 O 0.83653 0.31360 0.90890 1.00000
  In1 In 0.24275 0.12817 0.20065 1.00000
  In2 In 0.74275 0.29935 0.37183 1.00000
获取直接链接