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Pm12SiSn6

Alexandria ALEX

Alex-ID: agm003688198 · 空间群: R-3 (#148)

基础信息

化学式
Pm12SiSn6
Alex-ID
agm003688198
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
674.08
ų
晶胞参数 a
8.9032
Å
晶胞参数 b
8.9032
Å
晶胞参数 c
8.9032
Å
α 角
99.34
°
β 角
99.34
°
γ 角
99.34
°

组成

元素组成(原子分数)
组成信息
化学式
Pm12SiSn6
Pm
12.00 · 63.2%
Si
1.00 · 5.3%
Sn
6.00 · 31.6%

能量与稳定性

凸包上方能量
0.2612
eV/atom
形成能
-0.4206
eV/atom
校正后总能量
-94.4390
eV
原始总能量
-94.4390
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
20.1142
总磁矩
0.0025
μB

其他信息

原型 ID

AB6C12_37_spg148

分解产物

Pm5Si2Sn Pm5Sn3 Pm

计算时间

2022-04-13 06:42:52.560900

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: agm003688198).

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 agm003688198
data_agm003688198
_cell_length_a     8.90317
_cell_length_b     8.90317
_cell_length_c     8.90317
_cell_angle_alpha  99.34484
_cell_angle_beta   99.34484
_cell_angle_gamma  99.34484
_cell_volume       674.08216
_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 0.81011 0.57359 0.43671 1.00000
  Pm2 Pm 0.43671 0.81011 0.57359 1.00000
  Pm3 Pm 0.57359 0.43671 0.81011 1.00000
  Pm4 Pm 0.18989 0.42641 0.56329 1.00000
  Pm5 Pm 0.56329 0.18989 0.42641 1.00000
  Pm6 Pm 0.42641 0.56329 0.18989 1.00000
  Pm7 Pm 0.06203 0.96534 0.32025 1.00000
  Pm8 Pm 0.03466 0.67975 0.93797 1.00000
  Pm9 Pm 0.67975 0.93797 0.03466 1.00000
  Pm10 Pm 0.93797 0.03466 0.67975 1.00000
  Pm11 Pm 0.96534 0.32025 0.06203 1.00000
  Pm12 Pm 0.32025 0.06203 0.96534 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.69651 0.87506 0.37562 1.00000
  Sn2 Sn 0.62438 0.30349 0.12494 1.00000
  Sn3 Sn 0.12494 0.62438 0.30349 1.00000
  Sn4 Sn 0.30349 0.12494 0.62438 1.00000
  Sn5 Sn 0.37562 0.69651 0.87506 1.00000
  Sn6 Sn 0.87506 0.37562 0.69651 1.00000
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