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Ba2Mg3Cd12In

Alexandria ALEX

Alex-ID: agm004499232 · 空间群: R-3m (#166)

基础信息

化学式
Ba2Mg3Cd12In
Alex-ID
agm004499232
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
510.37
ų
晶胞参数 a
12.9205
Å
晶胞参数 b
12.9205
Å
晶胞参数 c
12.9205
Å
α 角
31.09
°
β 角
31.09
°
γ 角
31.09
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2Mg3Cd12In
Ba
2.00 · 11.1%
Mg
3.00 · 16.7%
Cd
12.00 · 66.7%
In
1.00 · 5.6%

能量与稳定性

凸包上方能量
0.1622
eV/atom
形成能
-0.0580
eV/atom
校正后总能量
-23.5263
eV
原始总能量
-23.5263
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
6.9145
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D12_96_spg166

分解产物

BaMg2Cd9 BaCd3In BaMg3Cd8 BaIn2

计算时间

2022-06-21 16:46:53.733209

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: agm004499232).

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 agm004499232
data_agm004499232
_cell_length_a     12.92048
_cell_length_b     12.92048
_cell_length_c     12.92048
_cell_angle_alpha  31.09249
_cell_angle_beta   31.09249
_cell_angle_gamma  31.09249
_cell_volume       510.37113
_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 0.64241 0.64241 0.64241 1.00000
  Ba2 Ba 0.35759 0.35759 0.35759 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.41053 0.41053 0.83300 1.00000
  Cd2 Cd 0.89529 0.89529 0.39603 1.00000
  Cd3 Cd 0.39603 0.89529 0.89529 1.00000
  Cd4 Cd 0.83300 0.41053 0.41053 1.00000
  Cd5 Cd 0.89529 0.39603 0.89529 1.00000
  Cd6 Cd 0.41053 0.83300 0.41053 1.00000
  Cd7 Cd 0.58947 0.58947 0.16700 1.00000
  Cd8 Cd 0.10471 0.10471 0.60397 1.00000
  Cd9 Cd 0.60397 0.10471 0.10471 1.00000
  Cd10 Cd 0.16700 0.58947 0.58947 1.00000
  Cd11 Cd 0.10471 0.60397 0.10471 1.00000
  Cd12 Cd 0.58947 0.16700 0.58947 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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