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Ba3CdAg3

Alexandria ALEX

Alex-ID: agm045688274 · 空间群: Imm2 (#44)

基础信息

化学式
Ba3CdAg3
Alex-ID
agm045688274
元素数
3
位点数
7
空间群
Imm2 (#44)
晶系
orthorhombic
体积
249.29
ų
晶胞参数 a
11.4014
Å
晶胞参数 b
11.4014
Å
晶胞参数 c
11.4014
Å
α 角
156.26
°
β 角
155.28
°
γ 角
34.54
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3CdAg3
Ba
3.00 · 42.9%
Cd
1.00 · 14.3%
Ag
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.0131
eV/atom
形成能
-0.2767
eV/atom
校正后总能量
-17.1823
eV
原始总能量
-17.1823
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
3.9090
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_585_spg8

分解产物

BaCd BaAg2 BaAg

计算时间

2025-06-08 11:49:17

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: agm045688274).

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 agm045688274
data_agm045688274
_cell_length_a     11.40143
_cell_length_b     11.40143
_cell_length_c     11.40143
_cell_angle_alpha  156.25512
_cell_angle_beta   155.28108
_cell_angle_gamma  34.54131
_cell_volume       249.29339
_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 0.68673 0.18673 0.50000 1.00000
  Ba2 Ba 0.31905 0.81905 0.50000 1.00000
  Ba3 Ba 0.99500 0.99500 0.00000 1.00000
  Cd1 Cd 0.56485 0.56485 0.00000 1.00000
  Ag1 Ag 0.86160 0.36160 0.50000 1.00000
  Ag2 Ag 0.13998 0.63998 0.50000 1.00000
  Ag3 Ag 0.43425 0.43425 0.00000 1.00000
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