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Ba3Sr7Cd2

Alexandria ALEX

Alex-ID: agm101525922 · 空间群: R-3m (#166)

基础信息

化学式
Ba3Sr7Cd2
Alex-ID
agm101525922
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
654.83
ų
晶胞参数 a
12.5339
Å
晶胞参数 b
12.5339
Å
晶胞参数 c
12.5339
Å
α 角
37.51
°
β 角
37.51
°
γ 角
37.51
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3Sr7Cd2
Ba
3.00 · 25.0%
Sr
7.00 · 58.3%
Cd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0868
eV/atom
形成能
-0.0289
eV/atom
校正后总能量
-19.7883
eV
原始总能量
-19.7883
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
13.0484
总磁矩
0.0006
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

Sr2Cd Ba2Cd Sr

计算时间

2025-05-17 13:57:20

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: agm101525922).

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 agm101525922
data_agm101525922
_cell_length_a     12.53389
_cell_length_b     12.53389
_cell_length_c     12.53389
_cell_angle_alpha  37.51307
_cell_angle_beta   37.51307
_cell_angle_gamma  37.51307
_cell_volume       654.82878
_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 0.85605 0.85605 0.85605 1.00000
  Ba3 Ba 0.14395 0.14395 0.14395 1.00000
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.42776 0.42776 0.93193 1.00000
  Sr3 Sr 0.93193 0.42776 0.42776 1.00000
  Sr4 Sr 0.42776 0.93193 0.42776 1.00000
  Sr5 Sr 0.57224 0.57224 0.06807 1.00000
  Sr6 Sr 0.57224 0.06807 0.57224 1.00000
  Sr7 Sr 0.06807 0.57224 0.57224 1.00000
  Cd1 Cd 0.66583 0.66583 0.66583 1.00000
  Cd2 Cd 0.33417 0.33417 0.33417 1.00000
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