导航

HEAS Data Platform · 材料科学计算数据库

ThTl2Te4Pb

Alexandria ALEX

Alex-ID: agm040346470 · 空间群: P2/m (#10)

基础信息

化学式
ThTl2Te4Pb
Alex-ID
agm040346470
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
299.97
ų
晶胞参数 a
8.0332
Å
晶胞参数 b
4.6279
Å
晶胞参数 c
8.4817
Å
α 角
90.00
°
β 角
107.95
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ThTl2Te4Pb
Th
1.00 · 12.5%
Tl
2.00 · 25.0%
Te
4.00 · 50.0%
Pb
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0038
eV/atom
形成能
-0.7064
eV/atom
校正后总能量
-34.0811
eV
原始总能量
-34.0811
eV

电子结构

间接带隙
1.0960
eV
直接带隙
1.1111
eV
费米能级态密度
-0.0023
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_47_spg10

分解产物

ThTl2Te3 TePb

计算时间

2024-12-09 20:28:40

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: agm040346470).

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 agm040346470
data_agm040346470
_cell_length_a     8.03322
_cell_length_b     4.62793
_cell_length_c     8.48169
_cell_angle_alpha  90.00000
_cell_angle_beta   107.95315
_cell_angle_gamma  90.00000
_cell_volume       299.97182
_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 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.74495 0.50000 0.77767 1.00000
  Te2 Te 0.25505 0.50000 0.22233 1.00000
  Te3 Te 0.72889 0.00000 0.21929 1.00000
  Te4 Te 0.27111 0.00000 0.78071 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
获取直接链接