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TlPd2Se3

Alexandria ALEX

Alex-ID: agm005697878 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
TlPd2Se3
Alex-ID
agm005697878
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
300.05
ų
晶胞参数 a
7.4506
Å
晶胞参数 b
7.4506
Å
晶胞参数 c
7.5801
Å
α 角
60.56
°
β 角
60.56
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
TlPd2Se3
Tl
2.00 · 16.7%
Pd
4.00 · 33.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0050
eV/atom
形成能
-0.3811
eV/atom
校正后总能量
-51.0207
eV
原始总能量
-51.0207
eV

电子结构

间接带隙
0.5385
eV
直接带隙
0.5385
eV
费米能级态密度
-0.1352
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_24_spg166

分解产物

TlPd2Se3

计算时间

2023-08-24 21:06:58.537878

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: agm005697878).

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 agm005697878
data_agm005697878
_cell_length_a     7.45064
_cell_length_b     7.45064
_cell_length_c     7.58008
_cell_angle_alpha  60.56332
_cell_angle_beta   60.56333
_cell_angle_gamma  59.99993
_cell_volume       300.04885
_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 0.21394 0.21394 0.35820 1.00000
  Tl2 Tl 0.78606 0.78606 0.64180 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
  Se1 Se 0.23806 0.72978 0.79410 1.00000
  Se2 Se 0.72978 0.23806 0.79410 1.00000
  Se3 Se 0.23806 0.23806 0.79410 1.00000
  Se4 Se 0.27022 0.76194 0.20590 1.00000
  Se5 Se 0.76194 0.27022 0.20590 1.00000
  Se6 Se 0.76194 0.76194 0.20590 1.00000
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