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Pm6SiTe2Se3

Alexandria ALEX

Alex-ID: agm004598528 · 空间群: C2/m (#12)

基础信息

化学式
Pm6SiTe2Se3
Alex-ID
agm004598528
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
339.36
ų
晶胞参数 a
4.2744
Å
晶胞参数 b
8.6462
Å
晶胞参数 c
9.6437
Å
α 角
102.14
°
β 角
102.80
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm6SiTe2Se3
Pm
6.00 · 50.0%
Si
1.00 · 8.3%
Te
2.00 · 16.7%
Se
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0280
eV/atom
形成能
-1.5503
eV/atom
校正后总能量
-69.2859
eV
原始总能量
-69.2859
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0519
eV
费米能级态密度
4.1796
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_214_spg12

分解产物

Pm6SiTe3Se2 Pm6SiSe5

计算时间

2022-06-29 19:05:34.397360

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: agm004598528).

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 agm004598528
data_agm004598528
_cell_length_a     4.27437
_cell_length_b     8.64615
_cell_length_c     9.64369
_cell_angle_alpha  102.14182
_cell_angle_beta   102.80390
_cell_angle_gamma  90.00000
_cell_volume       339.35736
_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 0.34318 0.93348 0.68636 1.00000
  Pm2 Pm 0.65610 0.60175 0.31220 1.00000
  Pm3 Pm 0.65682 0.06652 0.31364 1.00000
  Pm4 Pm 0.99643 0.23196 0.99286 1.00000
  Pm5 Pm 0.00357 0.76804 0.00714 1.00000
  Pm6 Pm 0.34390 0.39825 0.68780 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.83034 0.65912 0.66068 1.00000
  Te2 Te 0.16966 0.34088 0.33932 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.82955 0.16112 0.65909 1.00000
  Se3 Se 0.17045 0.83888 0.34091 1.00000
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