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Pm8Ge3S4

Alexandria ALEX

Alex-ID: agm005698466 · 空间群: C2/m (#12)

基础信息

化学式
Pm8Ge3S4
Alex-ID
agm005698466
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
396.94
ų
晶胞参数 a
8.2282
Å
晶胞参数 b
8.2550
Å
晶胞参数 c
8.2550
Å
α 角
89.96
°
β 角
119.97
°
γ 角
119.97
°

组成

元素组成(原子分数)
组成信息
化学式
Pm8Ge3S4
Pm
8.00 · 53.3%
Ge
3.00 · 20.0%
S
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.0493
eV/atom
形成能
-1.6203
eV/atom
校正后总能量
-92.6709
eV
原始总能量
-90.0170
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0110
eV
费米能级态密度
6.0645
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C8_5_spg12

分解产物

Pm5Ge3 Pm4GeS3 Pm4Ge3

计算时间

2023-06-29 19:02:22.124715

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: agm005698466).

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 agm005698466
data_agm005698466
_cell_length_a     8.22815
_cell_length_b     8.25500
_cell_length_c     8.25500
_cell_angle_alpha  89.95816
_cell_angle_beta   119.97368
_cell_angle_gamma  119.97368
_cell_volume       396.93947
_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 0.49848 0.24737 0.24737 1.00000
  Pm2 Pm 0.00000 0.75238 0.24762 1.00000
  Pm3 Pm 0.00167 0.24774 0.24774 1.00000
  Pm4 Pm 0.50000 0.75118 0.24882 1.00000
  Pm5 Pm 0.50000 0.24882 0.75118 1.00000
  Pm6 Pm 0.99833 0.75226 0.75226 1.00000
  Pm7 Pm 1.00000 0.24762 0.75238 1.00000
  Pm8 Pm 0.50152 0.75263 0.75263 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.50000 1.00000
  Ge3 Ge 0.50000 0.50000 0.50000 1.00000
  S1 S 0.50000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.50000 0.00000 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
  S4 S 0.00000 0.00000 0.50000 1.00000
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