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Pd2S3Cl

Alexandria ALEX

Alex-ID: agm005698089 · 空间群: C2/m (#12)

基础信息

化学式
Pd2S3Cl
Alex-ID
agm005698089
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
256.74
ų
晶胞参数 a
7.3761
Å
晶胞参数 b
7.0486
Å
晶胞参数 c
5.7394
Å
α 角
90.00
°
β 角
79.79
°
γ 角
118.54
°

组成

元素组成(原子分数)
组成信息
化学式
Pd2S3Cl
Pd
4.00 · 33.3%
S
6.00 · 50.0%
Cl
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1781
eV/atom
形成能
-0.5838
eV/atom
校正后总能量
-55.0494
eV
原始总能量
-51.0687
eV

电子结构

间接带隙
0.0517
eV
直接带隙
0.1467
eV
费米能级态密度
2.6940
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2412_spg12

分解产物

PdSCl PdS2

计算时间

2023-08-25 04:19:12.033836

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: agm005698089).

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 agm005698089
data_agm005698089
_cell_length_a     7.37613
_cell_length_b     7.04863
_cell_length_c     5.73936
_cell_angle_alpha  90.00013
_cell_angle_beta   79.79053
_cell_angle_gamma  118.54186
_cell_volume       256.74270
_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
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.50000 0.00000 0.00000 1.00000
  S1 S 0.20418 0.36240 0.79698 1.00000
  S2 S 0.20418 0.84178 0.79698 1.00000
  S3 S 0.71471 0.85735 0.78505 1.00000
  S4 S 0.28529 0.14265 0.21495 1.00000
  S5 S 0.79582 0.63760 0.20302 1.00000
  S6 S 0.79582 0.15822 0.20302 1.00000
  Cl1 Cl 0.37528 0.68764 0.27810 1.00000
  Cl2 Cl 0.62472 0.31236 0.72190 1.00000
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