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Tl2CdPb12

Alexandria ALEX

Alex-ID: agm005778596 · 空间群: P4/nbm (#125)

Alexandria Database API

基础信息

化学式
Tl2CdPb12
Alex-ID
agm005778596
元素数
3
位点数
30
空间群
P4/nbm (#125)
晶系
tetragonal
体积
1,024.37
ų
晶胞参数 a
6.7422
Å
晶胞参数 b
6.7422
Å
晶胞参数 c
22.5348
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
Tl2CdPb12
Tl
4.00 · 13.3%
Cd
2.00 · 6.7%
Pb
24.00 · 80.0%

能量与稳定性

凸包上方能量
0.1052
eV/atom
形成能
0.0957
eV/atom
校正后总能量
-97.4399
eV
原始总能量
-97.4399
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
13.5617
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C12_6_spg125

分解产物

TlPb5 Pb Cd

计算时间

2023-07-16 17:35:19.647561

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: agm005778596).

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 agm005778596
data_agm005778596
_cell_length_a     6.74221
_cell_length_b     6.74221
_cell_length_c     22.53483
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00024
_cell_volume       1024.37483
_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 0.50000 0.00000 0.27162 1.00000
  Tl2 Tl 0.00000 0.50000 0.27162 1.00000
  Tl3 Tl 0.00000 0.50000 0.72838 1.00000
  Tl4 Tl 0.50000 0.00000 0.72838 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.80927 1.00000
  Pb2 Pb 0.00000 0.00000 0.80927 1.00000
  Pb3 Pb 0.75004 0.74996 0.90833 1.00000
  Pb4 Pb 0.25004 0.75004 0.90833 1.00000
  Pb5 Pb 0.00000 0.00000 0.33338 1.00000
  Pb6 Pb 0.24996 0.74996 0.09167 1.00000
  Pb7 Pb 0.81441 0.31441 0.56843 1.00000
  Pb8 Pb 0.50000 0.50000 0.33338 1.00000
  Pb9 Pb 0.24996 0.25004 0.90833 1.00000
  Pb10 Pb 0.74996 0.75004 0.09167 1.00000
  Pb11 Pb 0.31441 0.18559 0.56843 1.00000
  Pb12 Pb 0.68559 0.18559 0.43157 1.00000
  Pb13 Pb 0.00000 0.00000 0.66662 1.00000
  Pb14 Pb 0.18559 0.31441 0.43157 1.00000
  Pb15 Pb 0.25004 0.24996 0.09167 1.00000
  Pb16 Pb 0.81441 0.68559 0.43157 1.00000
  Pb17 Pb 0.68559 0.81441 0.56843 1.00000
  Pb18 Pb 0.00000 0.00000 0.19073 1.00000
  Pb19 Pb 0.18559 0.68559 0.56843 1.00000
  Pb20 Pb 0.50000 0.50000 0.66662 1.00000
  Pb21 Pb 0.74996 0.24996 0.90833 1.00000
  Pb22 Pb 0.50000 0.50000 0.19073 1.00000
  Pb23 Pb 0.31441 0.81441 0.43157 1.00000
  Pb24 Pb 0.75004 0.25004 0.09167 1.00000
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