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Pm6SiS12

Alexandria ALEX

Alex-ID: agm003688231 · 空间群: R-3 (#148)

基础信息

化学式
Pm6SiS12
Alex-ID
agm003688231
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
465.00
ų
晶胞参数 a
7.8533
Å
晶胞参数 b
7.8533
Å
晶胞参数 c
7.8533
Å
α 角
98.85
°
β 角
98.85
°
γ 角
98.85
°

组成

元素组成(原子分数)
组成信息
化学式
Pm6SiS12
Pm
6.00 · 31.6%
Si
1.00 · 5.3%
S
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1582
eV/atom
形成能
-2.0113
eV/atom
校正后总能量
-121.6701
eV
原始总能量
-113.7086
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
13.5298
总磁矩
0.2182
μB

其他信息

原型 ID

AB6C12_46_spg148

分解产物

PmS2 Pm2S3 SiS2

计算时间

2022-04-13 06:34:35.825994

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: agm003688231).

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 agm003688231
data_agm003688231
_cell_length_a     7.85333
_cell_length_b     7.85333
_cell_length_c     7.85333
_cell_angle_alpha  98.85181
_cell_angle_beta   98.85181
_cell_angle_gamma  98.85181
_cell_volume       464.99775
_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 0.70985 0.86700 0.37050 1.00000
  Pm2 Pm 0.62950 0.29015 0.13300 1.00000
  Pm3 Pm 0.13300 0.62950 0.29015 1.00000
  Pm4 Pm 0.29015 0.13300 0.62950 1.00000
  Pm5 Pm 0.37050 0.70985 0.86700 1.00000
  Pm6 Pm 0.86700 0.37050 0.70985 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  S1 S 0.82033 0.55638 0.41945 1.00000
  S2 S 0.41945 0.82033 0.55638 1.00000
  S3 S 0.55638 0.41945 0.82033 1.00000
  S4 S 0.17967 0.44362 0.58055 1.00000
  S5 S 0.58055 0.17967 0.44362 1.00000
  S6 S 0.44362 0.58055 0.17967 1.00000
  S7 S 0.05724 0.97698 0.29830 1.00000
  S8 S 0.02302 0.70170 0.94276 1.00000
  S9 S 0.70170 0.94276 0.02302 1.00000
  S10 S 0.94276 0.02302 0.70170 1.00000
  S11 S 0.97698 0.29830 0.05724 1.00000
  S12 S 0.29830 0.05724 0.97698 1.00000
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