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Tl2Pd5S

Alexandria ALEX

Alex-ID: agm003470592 · 空间群: C2 (#5)

基础信息

化学式
Tl2Pd5S
Alex-ID
agm003470592
元素数
3
位点数
8
空间群
C2 (#5)
晶系
monoclinic
体积
149.52
ų
晶胞参数 a
5.6543
Å
晶胞参数 b
6.1836
Å
晶胞参数 c
5.7416
Å
α 角
115.79
°
β 角
111.95
°
γ 角
102.43
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2Pd5S
Tl
2.00 · 25.0%
Pd
5.00 · 62.5%
S
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0974
eV/atom
形成能
-0.2506
eV/atom
校正后总能量
-36.8293
eV
原始总能量
-36.1659
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0586
eV
费米能级态密度
4.2675
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_669_spg42

分解产物

Tl2Pd3S2 TlPd3 PdS

计算时间

2022-03-24 13:00:56.333857

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: agm003470592).

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 agm003470592
data_agm003470592
_cell_length_a     5.65429
_cell_length_b     6.18361
_cell_length_c     5.74160
_cell_angle_alpha  115.79027
_cell_angle_beta   111.94584
_cell_angle_gamma  102.42658
_cell_volume       149.52035
_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 0.22847 0.72865 0.45632 1.00000
  Tl2 Tl 0.76289 0.26264 0.52634 1.00000
  Pd1 Pd 0.70992 0.21284 0.99424 1.00000
  Pd2 Pd 0.26457 0.31821 0.97665 1.00000
  Pd3 Pd 0.71345 0.66002 0.97902 1.00000
  Pd4 Pd 0.28380 0.78118 0.99327 1.00000
  Pd5 Pd 0.76829 0.76738 0.53701 1.00000
  S1 S 0.04561 0.04609 0.09115 1.00000
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