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TlTe3Pd2

Alexandria ALEX

Alex-ID: agm005698180 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
TlTe3Pd2
Alex-ID
agm005698180
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
348.64
ų
晶胞参数 a
7.9860
Å
晶胞参数 b
7.9860
Å
晶胞参数 c
7.8168
Å
α 角
59.28
°
β 角
59.28
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
TlTe3Pd2
Tl
2.00 · 16.7%
Te
6.00 · 50.0%
Pd
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0164
eV/atom
形成能
-0.3555
eV/atom
校正后总能量
-48.6203
eV
原始总能量
-48.6203
eV

电子结构

间接带隙
0.0068
eV
直接带隙
0.0068
eV
费米能级态密度
2.1604
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2203_spg166

分解产物

TlTe3Pd2

计算时间

2023-08-24 03:32:28.992837

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: agm005698180).

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 agm005698180
data_agm005698180
_cell_length_a     7.98603
_cell_length_b     7.98603
_cell_length_c     7.81682
_cell_angle_alpha  59.28134
_cell_angle_beta   59.28133
_cell_angle_gamma  60.00002
_cell_volume       348.63647
_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 0.22766 0.22766 0.31703 1.00000
  Tl2 Tl 0.77234 0.77234 0.68297 1.00000
  Te1 Te 0.26711 0.75874 0.21542 1.00000
  Te2 Te 0.24126 0.73289 0.78458 1.00000
  Te3 Te 0.75874 0.26711 0.21542 1.00000
  Te4 Te 0.75874 0.75874 0.21542 1.00000
  Te5 Te 0.73289 0.24126 0.78458 1.00000
  Te6 Te 0.24126 0.24126 0.78458 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.50000 0.00000 1.00000
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