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Tl(ZnCd)6

Alexandria ALEX

Alex-ID: agm006095091 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Tl(ZnCd)6
Alex-ID
agm006095091
元素数
3
位点数
13
空间群
Immm (#71)
晶系
orthorhombic
体积
260.04
ų
晶胞参数 a
5.6228
Å
晶胞参数 b
7.3615
Å
晶胞参数 c
7.3615
Å
α 角
83.68
°
β 角
67.55
°
γ 角
67.55
°

组成

元素组成（原子分数）
组成信息
化学式
Tl(ZnCd)6
Tl
1.00 · 7.7%
Zn
6.00 · 46.2%
Cd
6.00 · 46.2%

能量与稳定性

凸包上方能量
0.0574
eV/atom
形成能
0.0567
eV/atom
校正后总能量
-14.8400
eV
原始总能量
-14.8400
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
3.4890
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C6_65_spg71

分解产物

Cd Zn Tl5Cd2

计算时间

2023-08-07 15:54:02.235048

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: agm006095091).

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 agm006095091
data_agm006095091
_cell_length_a     5.62280
_cell_length_b     7.36146
_cell_length_c     7.36149
_cell_angle_alpha  83.67798
_cell_angle_beta   67.54783
_cell_angle_gamma  67.54847
_cell_volume       260.03633
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Zn4 Zn 0.50000 0.00000 0.50000 1.00000
  Zn5 Zn 0.50000 0.76289 0.23711 1.00000
  Zn6 Zn 0.50000 0.23711 0.76289 1.00000
  Cd1 Cd 0.34281 0.65719 0.65719 1.00000
  Cd2 Cd 0.65719 0.34281 0.34281 1.00000
  Cd3 Cd 0.00000 0.34550 0.65450 1.00000
  Cd4 Cd 1.00000 0.65450 0.34550 1.00000
  Cd5 Cd 0.31467 0.18533 0.18533 1.00000
  Cd6 Cd 0.68533 0.81467 0.81467 1.00000
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