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Th4Al12Cd

Alexandria ALEX

Alex-ID: agm099416928 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Th4Al12Cd
Alex-ID
agm099416928
元素数
3
位点数
17
空间群
P4/mmm (#123)
晶系
tetragonal
体积
369.56
ų
晶胞参数 a
8.8672
Å
晶胞参数 b
8.8672
Å
晶胞参数 c
4.7001
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Th4Al12Cd
Th
4.00 · 23.5%
Al
12.00 · 70.6%
Cd
1.00 · 5.9%

能量与稳定性

凸包上方能量
0.1714
eV/atom
形成能
-0.2071
eV/atom
校正后总能量
-79.0798
eV
原始总能量
-79.0798
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
12.3830
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C12_333_spg123

分解产物

ThAl3 Cd

计算时间

2025-04-13 04:43:38

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: agm099416928).

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 agm099416928
data_agm099416928
_cell_length_a     8.86723
_cell_length_b     8.86723
_cell_length_c     4.70012
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       369.56030
_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
  Th1 Th 0.75166 0.75166 0.00000 1.00000
  Th2 Th 0.24834 0.75166 0.00000 1.00000
  Th3 Th 0.75166 0.24834 0.00000 1.00000
  Th4 Th 0.24834 0.24834 0.00000 1.00000
  Al1 Al 0.00000 0.67563 0.50000 1.00000
  Al2 Al 0.50000 0.73401 0.50000 1.00000
  Al3 Al 0.00000 0.32437 0.50000 1.00000
  Al4 Al 0.50000 0.26599 0.50000 1.00000
  Al5 Al 0.67563 0.00000 0.50000 1.00000
  Al6 Al 0.32437 0.00000 0.50000 1.00000
  Al7 Al 0.73401 0.50000 0.50000 1.00000
  Al8 Al 0.26599 0.50000 0.50000 1.00000
  Al9 Al 0.00000 0.00000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.00000 1.00000
  Al11 Al 0.00000 0.50000 0.00000 1.00000
  Al12 Al 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
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