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Ba3Cd9In2

Alexandria ALEX

Alex-ID: agm005602232 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ba3Cd9In2
Alex-ID
agm005602232
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
407.92
ų
晶胞参数 a
5.2797
Å
晶胞参数 b
9.5271
Å
晶胞参数 c
9.5271
Å
α 角
64.26
°
β 角
73.91
°
γ 角
73.91
°

组成

元素组成（原子分数）
组成信息
化学式
Ba3Cd9In2
Ba
3.00 · 21.4%
Cd
9.00 · 64.3%
In
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0170
eV/atom
形成能
-0.2803
eV/atom
校正后总能量
-23.5438
eV
原始总能量
-23.5438
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0410
eV
费米能级态密度
6.1179
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_126_spg71

分解产物

BaCd3In Ba3Cd11 Ba2CdIn3

计算时间

2023-06-13 23:27:29.499358

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: agm005602232).

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 agm005602232
data_agm005602232
_cell_length_a     5.27973
_cell_length_b     9.52715
_cell_length_c     9.52715
_cell_angle_alpha  64.26275
_cell_angle_beta   73.91347
_cell_angle_gamma  73.91347
_cell_volume       407.91899
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.70558 0.29442 0.29442 1.00000
  Ba3 Ba 0.29442 0.70558 0.70558 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.65950 0.98394 0.69706 1.00000
  Cd3 Cd 0.34050 0.01606 0.30294 1.00000
  Cd4 Cd 0.65950 0.69706 0.98394 1.00000
  Cd5 Cd 0.34050 0.30294 0.01606 1.00000
  Cd6 Cd 0.85861 0.85411 0.42868 1.00000
  Cd7 Cd 0.14139 0.14589 0.57132 1.00000
  Cd8 Cd 0.85861 0.42868 0.85411 1.00000
  Cd9 Cd 0.14139 0.57132 0.14589 1.00000
  In1 In 0.50000 0.32188 0.67812 1.00000
  In2 In 0.50000 0.67812 0.32188 1.00000
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