导航

HEAS Data Platform · 材料科学计算数据库

Pm6ZnSi2

Alexandria ALEX

Alex-ID: agm005695768 · 空间群: Immm (#71)

基础信息

化学式
Pm6ZnSi2
Alex-ID
agm005695768
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
501.71
ų
晶胞参数 a
8.6736
Å
晶胞参数 b
8.6736
Å
晶胞参数 c
8.6736
Å
α 角
107.19
°
β 角
110.25
°
γ 角
110.99
°

组成

元素组成(原子分数)
组成信息
化学式
Pm6ZnSi2
Pm
12.00 · 66.7%
Zn
2.00 · 11.1%
Si
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0128
eV/atom
形成能
-0.4186
eV/atom
校正后总能量
-88.7906
eV
原始总能量
-88.7906
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0240
eV
费米能级态密度
14.6482
总磁矩
-0.0002
μB

其他信息

原型 ID

AB2C6_160_spg71

分解产物

Pm2Zn Pm3Si2 Pm

计算时间

2023-07-09 13:53:33.758057

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: agm005695768).

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 agm005695768
data_agm005695768
_cell_length_a     8.67363
_cell_length_b     8.67363
_cell_length_c     8.67363
_cell_angle_alpha  107.19447
_cell_angle_beta   110.25152
_cell_angle_gamma  110.99227
_cell_volume       501.70617
_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 0.44239 0.26672 0.17567 1.00000
  Pm2 Pm 0.55761 0.73328 0.82433 1.00000
  Pm3 Pm 0.90895 0.73328 0.17567 1.00000
  Pm4 Pm 0.09105 0.26672 0.82433 1.00000
  Pm5 Pm 0.19866 0.74998 0.94864 1.00000
  Pm6 Pm 0.80134 0.25002 0.05136 1.00000
  Pm7 Pm 0.80134 0.74998 0.55132 1.00000
  Pm8 Pm 0.19866 0.25002 0.44868 1.00000
  Pm9 Pm 0.29428 0.96847 0.67418 1.00000
  Pm10 Pm 0.70572 0.03153 0.32582 1.00000
  Pm11 Pm 0.70572 0.37990 0.67418 1.00000
  Pm12 Pm 0.29428 0.62010 0.32582 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.38453 0.88453 1.00000
  Si2 Si 0.50000 0.61547 0.11547 1.00000
  Si3 Si 0.36175 1.00000 0.36175 1.00000
  Si4 Si 0.63825 0.00000 0.63825 1.00000
获取直接链接