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P(S3Cl)2

Alexandria ALEX

Alex-ID: agm005669137 · 空间群: P2_1/c (#14)

基础信息

化学式
P(S3Cl)2
Alex-ID
agm005669137
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
627.48
ų
晶胞参数 a
5.7336
Å
晶胞参数 b
36.2696
Å
晶胞参数 c
5.1247
Å
α 角
36.07
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
P(S3Cl)2
P
2.00 · 11.1%
S
12.00 · 66.7%
Cl
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.2877
eV/atom
形成能
-0.4565
eV/atom
校正后总能量
-73.5822
eV
原始总能量
-65.6207
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
5.8542
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_3133_spg14

分解产物

PS5Cl SCl

计算时间

2023-07-09 07:20:41.700156

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: agm005669137).

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 agm005669137
data_agm005669137
_cell_length_a     5.73358
_cell_length_b     36.26962
_cell_length_c     5.12473
_cell_angle_alpha  36.07130
_cell_angle_beta   89.99991
_cell_angle_gamma  89.99992
_cell_volume       627.48214
_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
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  S1 S 0.00923 0.29856 0.42643 1.00000
  S2 S 0.26109 0.23927 0.60910 1.00000
  S3 S 0.20066 0.06259 0.30938 1.00000
  S4 S 0.70066 0.43741 0.19062 1.00000
  S5 S 0.76109 0.26073 0.89090 1.00000
  S6 S 0.50923 0.20144 0.07357 1.00000
  S7 S 0.99077 0.70144 0.57357 1.00000
  S8 S 0.73891 0.76073 0.39090 1.00000
  S9 S 0.79934 0.93741 0.69062 1.00000
  S10 S 0.29934 0.56259 0.80938 1.00000
  S11 S 0.23891 0.73927 0.10910 1.00000
  S12 S 0.49077 0.79856 0.92643 1.00000
  Cl1 Cl 0.69642 0.05589 0.33490 1.00000
  Cl2 Cl 0.19642 0.44411 0.16510 1.00000
  Cl3 Cl 0.80358 0.55589 0.83490 1.00000
  Cl4 Cl 0.30358 0.94411 0.66510 1.00000
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