LiCdBO3

Alexandria ALEX

Alex-ID: agm005272147 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LiCdBO3

Alex-ID

agm005272147

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

138.95

Å³

晶胞参数 a

5.2757

晶胞参数 b

5.3080

晶胞参数 c

6.2659

α 角

89.76

β 角

111.93

γ 角

118.99

组成

元素组成（原子分数）

组成信息

化学式

LiCdBO3

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0006

eV/atom

形成能

-2.3102

eV/atom

校正后总能量

-76.5012

原始总能量

-72.2874

电子结构

间接带隙

2.4518

直接带隙

2.5591

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3_18_spg2

分解产物

LiCdBO3

计算时间

2023-04-21 15:36:54.908958

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: agm005272147).

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 agm005272147
data_agm005272147
_cell_length_a     5.27568
_cell_length_b     5.30803
_cell_length_c     6.26587
_cell_angle_alpha  89.76274
_cell_angle_beta   111.93009
_cell_angle_gamma  118.99280
_cell_volume       138.94714
_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
  Li1 Li 0.56893 0.63682 0.33640 1.00000
  Li2 Li 0.43107 0.36318 0.66360 1.00000
  Cd1 Cd 0.84321 0.25828 0.23027 1.00000
  Cd2 Cd 0.15679 0.74172 0.76973 1.00000
  B1 B 0.80102 0.06647 0.73178 1.00000
  B2 B 0.19898 0.93353 0.26822 1.00000
  O1 O 0.62605 0.13814 0.81544 1.00000
  O2 O 0.37395 0.86186 0.18456 1.00000
  O3 O 0.95838 0.71339 0.31832 1.00000
  O4 O 0.04162 0.28661 0.68168 1.00000
  O5 O 0.72675 0.77754 0.69294 1.00000
  O6 O 0.27325 0.22246 0.30706 1.00000

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