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Pm8Si3S4Cl

Alexandria ALEX

Alex-ID: agm004716865 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Pm8Si3S4Cl
Alex-ID
agm004716865
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
399.09
ų
晶胞参数 a
8.2754
Å
晶胞参数 b
8.2526
Å
晶胞参数 c
8.2757
Å
α 角
120.09
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pm8Si3S4Cl
Pm
8.00 · 50.0%
Si
3.00 · 18.8%
S
4.00 · 25.0%
Cl
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0325
eV/atom
形成能
-1.7115
eV/atom
校正后总能量
-99.4213
eV
原始总能量
-96.7674
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.6788
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Pm3Si2 Pm4SiS3 Pm3SiCl3 PmSi

计算时间

2023-02-12 04:56:17.012060

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: agm004716865).

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 agm004716865
data_agm004716865
_cell_length_a     8.27539
_cell_length_b     8.25259
_cell_length_c     8.27566
_cell_angle_alpha  120.09175
_cell_angle_beta   119.99895
_cell_angle_gamma  90.00000
_cell_volume       399.08879
_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
  Pm1 Pm 0.25653 0.75323 0.99667 1.00000
  Pm2 Pm 0.25656 0.75325 0.51312 1.00000
  Pm3 Pm 0.24989 0.24964 0.49977 1.00000
  Pm4 Pm 0.74014 0.75323 0.99667 1.00000
  Pm5 Pm 0.25986 0.24677 0.00333 1.00000
  Pm6 Pm 0.75011 0.75036 0.50023 1.00000
  Pm7 Pm 0.74344 0.24675 0.48688 1.00000
  Pm8 Pm 0.74347 0.24677 0.00333 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.50000 1.00000
  S1 S 0.50000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
  S4 S 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.00000 0.50000 0.00000 1.00000
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