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Ba2Cd3BiAu12

Alexandria ALEX

Alex-ID: agm004499112 · 空间群: R-3m (#166)

基础信息

化学式
Ba2Cd3BiAu12
Alex-ID
agm004499112
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
527.53
ų
晶胞参数 a
8.9285
Å
晶胞参数 b
8.9285
Å
晶胞参数 c
8.9285
Å
α 角
62.15
°
β 角
62.15
°
γ 角
62.15
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2Cd3BiAu12
Ba
2.00 · 11.1%
Cd
3.00 · 16.7%
Bi
1.00 · 5.6%
Au
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.2817
eV/atom
形成能
-0.0747
eV/atom
校正后总能量
-51.1698
eV
原始总能量
-51.1698
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
6.3588
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D12_95_spg166

分解产物

Ba(CdAu2)2 Ba(BiAu)2 CdAu3 BaAu5

计算时间

2022-06-19 02:33:43.965080

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: agm004499112).

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 agm004499112
data_agm004499112
_cell_length_a     8.92852
_cell_length_b     8.92852
_cell_length_c     8.92852
_cell_angle_alpha  62.15475
_cell_angle_beta   62.15475
_cell_angle_gamma  62.15475
_cell_volume       527.52592
_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 0.60885 0.60885 0.60885 1.00000
  Ba2 Ba 0.39115 0.39115 0.39115 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.35808 0.35808 0.99486 1.00000
  Au2 Au 0.86746 0.86746 0.36594 1.00000
  Au3 Au 0.36594 0.86746 0.86746 1.00000
  Au4 Au 0.99486 0.35808 0.35808 1.00000
  Au5 Au 0.86746 0.36594 0.86746 1.00000
  Au6 Au 0.35808 0.99486 0.35808 1.00000
  Au7 Au 0.64192 0.64192 0.00514 1.00000
  Au8 Au 0.13254 0.13254 0.63406 1.00000
  Au9 Au 0.63406 0.13254 0.13254 1.00000
  Au10 Au 0.00514 0.64192 0.64192 1.00000
  Au11 Au 0.13254 0.63406 0.13254 1.00000
  Au12 Au 0.64192 0.00514 0.64192 1.00000
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