Cd(BO2)2

Alexandria ALEX

Alex-ID: agm080298163 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Cd(BO2)2

Alex-ID

agm080298163

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

316.07

Å³

晶胞参数 a

7.3365

晶胞参数 b

7.3631

晶胞参数 c

7.5522

α 角

106.81

β 角

104.02

γ 角

116.24

组成

元素组成（原子分数）

组成信息

化学式

Cd(BO2)2

3.00 · 14.3%

6.00 · 28.6%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0616

eV/atom

形成能

-2.4161

eV/atom

校正后总能量

-153.0726

原始总能量

-144.6451

电子结构

间接带隙

3.2799

直接带隙

3.2799

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_6006_spg1

分解产物

Cd3(BO3)2 CdB4O7

计算时间

2025-02-04 09:08:04

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: agm080298163).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm080298163
data_agm080298163
_cell_length_a     7.33651
_cell_length_b     7.36311
_cell_length_c     7.55220
_cell_angle_alpha  106.81023
_cell_angle_beta   104.02025
_cell_angle_gamma  116.24039
_cell_volume       316.06930
_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 0.28723 0.40874 0.53855 1.00000
  Cd2 Cd 0.37809 0.89187 0.45643 1.00000
  Cd3 Cd 0.28360 0.51462 0.01304 1.00000
  B1 B 0.94295 0.28349 0.15312 1.00000
  B2 B 0.16885 0.74388 0.81374 1.00000
  B3 B 0.67060 0.91779 0.84966 1.00000
  B4 B 0.25519 0.04153 0.14031 1.00000
  B5 B 0.69887 0.95320 0.18864 1.00000
  B6 B 0.27676 0.12189 0.84539 1.00000
  O1 O 0.17187 0.81737 0.01038 1.00000
  O2 O 0.82014 0.15604 0.93966 1.00000
  O3 O 0.29700 0.10993 0.34047 1.00000
  O4 O 0.55122 0.78576 0.64649 1.00000
  O5 O 0.29461 0.18740 0.04886 1.00000
  O6 O 0.64338 0.82069 0.98319 1.00000
  O7 O 0.31799 0.27510 0.77585 1.00000
  O8 O 0.57933 0.85471 0.27854 1.00000
  O9 O 0.22050 0.90130 0.73171 1.00000
  O10 O 0.87255 0.18428 0.27728 1.00000
  O11 O 0.13273 0.53981 0.72577 1.00000
  O12 O 0.13657 0.49060 0.24291 1.00000

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