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CdBi3O7

Alexandria ALEX

Alex-ID: agm005508518 · 空间群: Cm (#8)

基础信息

化学式
CdBi3O7
Alex-ID
agm005508518
元素数
3
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
175.19
ų
晶胞参数 a
3.8677
Å
晶胞参数 b
3.8677
Å
晶胞参数 c
13.4480
Å
α 角
88.73
°
β 角
88.73
°
γ 角
60.59
°

组成

元素组成(原子分数)
组成信息
化学式
CdBi3O7
Cd
1.00 · 9.1%
Bi
3.00 · 27.3%
O
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.2122
eV/atom
形成能
-1.2574
eV/atom
校正后总能量
-61.1051
eV
原始总能量
-56.1891
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
6.7030
总磁矩
0.0438
μB

其他信息

原型 ID

AB3C7_136_spg8

分解产物

BiO2 Bi4O7 Cd4Bi2O9

计算时间

2023-03-15 11:19:29.604767

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: agm005508518).

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 agm005508518
data_agm005508518
_cell_length_a     3.86775
_cell_length_b     3.86775
_cell_length_c     13.44802
_cell_angle_alpha  88.72722
_cell_angle_beta   88.72722
_cell_angle_gamma  60.58653
_cell_volume       175.18548
_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
  Cd1 Cd 0.21460 0.21460 0.25755 1.00000
  Bi1 Bi 0.53897 0.53897 0.49982 1.00000
  Bi2 Bi 0.85888 0.85888 0.72883 1.00000
  Bi3 Bi 0.89702 0.89702 0.03789 1.00000
  O1 O 0.56075 0.56075 0.05875 1.00000
  O2 O 0.87049 0.87049 0.55978 1.00000
  O3 O 0.88205 0.88205 0.21266 1.00000
  O4 O 0.18965 0.18965 0.75335 1.00000
  O5 O 0.20865 0.20865 0.42095 1.00000
  O6 O 0.52962 0.52962 0.66924 1.00000
  O7 O 0.82632 0.82632 0.88618 1.00000
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