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TaCd3

Alexandria ALEX

Alex-ID: agm005494871 · 空间群: Cmcm (#63)

基础信息

化学式
TaCd3
Alex-ID
agm005494871
元素数
2
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
165.41
ų
晶胞参数 a
6.1473
Å
晶胞参数 b
6.1473
Å
晶胞参数 c
4.4848
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.58
°

组成

元素组成(原子分数)
组成信息
化学式
TaCd3
Ta
2.00 · 25.0%
Cd
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.2832
eV/atom
形成能
0.2832
eV/atom
校正后总能量
-26.9813
eV
原始总能量
-26.9813
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
3.5050
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_1817_spg63

分解产物

Cd Ta

计算时间

2023-03-18 17:12:49.075357

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: agm005494871).

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 agm005494871
data_agm005494871
_cell_length_a     6.14729
_cell_length_b     6.14729
_cell_length_c     4.48480
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.58279
_cell_volume       165.40648
_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
  Ta1 Ta 0.58844 0.41156 0.25000 1.00000
  Ta2 Ta 0.41156 0.58844 0.75000 1.00000
  Cd1 Cd 0.31651 0.09957 0.75000 1.00000
  Cd2 Cd 0.80084 0.19916 0.75000 1.00000
  Cd3 Cd 0.09957 0.31651 0.25000 1.00000
  Cd4 Cd 0.90043 0.68349 0.75000 1.00000
  Cd5 Cd 0.19916 0.80084 0.25000 1.00000
  Cd6 Cd 0.68349 0.90043 0.25000 1.00000
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