导航

HEAS Data Platform · 材料科学计算数据库

Th3Tl3AgTe8

Alexandria ALEX

Alex-ID: agm004697397 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Th3Tl3AgTe8
Alex-ID
agm004697397
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
576.63
ų
晶胞参数 a
8.9906
Å
晶胞参数 b
8.9865
Å
晶胞参数 c
9.7356
Å
α 角
117.45
°
β 角
90.01
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Th3Tl3AgTe8
Th
3.00 · 20.0%
Tl
3.00 · 20.0%
Ag
1.00 · 6.7%
Te
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0971
eV/atom
形成能
-0.7751
eV/atom
校正后总能量
-68.9766
eV
原始总能量
-68.9766
eV

电子结构

间接带隙
0.7782
eV
直接带隙
0.8318
eV
费米能级态密度
-0.1351
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

ThTe2 ThTlAgTe3 ThTl2Te3

计算时间

2023-02-08 06:17:31.456102

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: agm004697397).

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 agm004697397
data_agm004697397
_cell_length_a     8.99058
_cell_length_b     8.98651
_cell_length_c     9.73562
_cell_angle_alpha  117.45104
_cell_angle_beta   90.01093
_cell_angle_gamma  119.99902
_cell_volume       576.63064
_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 0.00000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.25840 0.51681 0.27520 1.00000
  Te2 Te 0.74160 0.48319 0.72480 1.00000
  Te3 Te 0.76081 0.52159 0.28796 1.00000
  Te4 Te 0.23919 0.47841 0.71204 1.00000
  Te5 Te 0.76017 0.02727 0.28748 1.00000
  Te6 Te 0.23983 0.97273 0.71252 1.00000
  Te7 Te 0.26716 0.02727 0.28745 1.00000
  Te8 Te 0.73284 0.97273 0.71255 1.00000
获取直接链接