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Ba(CdIn)3

Alexandria ALEX

Alex-ID: agm003548348 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ba(CdIn)3
Alex-ID
agm003548348
元素数
3
位点数
14
空间群
R-3m (#166)
晶系
trigonal
体积
399.60
ų
晶胞参数 a
8.4219
Å
晶胞参数 b
8.4219
Å
晶胞参数 c
8.1218
Å
α 角
58.77
°
β 角
58.77
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba(CdIn)3
Ba
2.00 · 14.3%
Cd
6.00 · 42.9%
In
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0628
eV/atom
形成能
-0.1875
eV/atom
校正后总能量
-28.6302
eV
原始总能量
-28.6302
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.1643
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_285_spg166

分解产物

CdIn6 BaCd11 BaCdIn3

计算时间

2022-03-23 09:06:47.054980

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: agm003548348).

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 agm003548348
data_agm003548348
_cell_length_a     8.42190
_cell_length_b     8.42190
_cell_length_c     8.12179
_cell_angle_alpha  58.76995
_cell_angle_beta   58.76995
_cell_angle_gamma  60.00000
_cell_volume       399.60191
_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 0.37355 0.37355 0.87935 1.00000
  Ba2 Ba 0.62645 0.62645 0.12065 1.00000
  Cd1 Cd 0.06623 0.68714 0.18066 1.00000
  Cd2 Cd 0.06597 0.06623 0.18066 1.00000
  Cd3 Cd 0.68714 0.06597 0.18066 1.00000
  Cd4 Cd 0.31286 0.93403 0.81934 1.00000
  Cd5 Cd 0.93403 0.93377 0.81934 1.00000
  Cd6 Cd 0.93377 0.31286 0.81934 1.00000
  In1 In 0.67887 0.67896 0.57726 1.00000
  In2 In 0.67896 0.06491 0.57726 1.00000
  In3 In 0.06491 0.67887 0.57726 1.00000
  In4 In 0.93509 0.32113 0.42274 1.00000
  In5 In 0.32104 0.93509 0.42274 1.00000
  In6 In 0.32113 0.32104 0.42274 1.00000
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