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Na2Si2GePt5

Alexandria ALEX

Alex-ID: agm005129457 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Na2Si2GePt5
Alex-ID
agm005129457
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
331.34
ų
晶胞参数 a
3.3285
Å
晶胞参数 b
9.9772
Å
晶胞参数 c
9.9772
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Na2Si2GePt5
Na
4.00 · 20.0%
Si
4.00 · 20.0%
Ge
2.00 · 10.0%
Pt
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.1092
eV/atom
形成能
-0.4847
eV/atom
校正后总能量
-106.7768
eV
原始总能量
-106.7768
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0282
eV
费米能级态密度
6.7458
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

Na2SiPt2 SiPt2 Na3(GePt)4

计算时间

2022-07-15 01:09:41.880998

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: agm005129457).

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 agm005129457
data_agm005129457
_cell_length_a     3.32853
_cell_length_b     9.97723
_cell_length_c     9.97723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       331.33856
_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
  Na1 Na 0.00000 0.67444 0.17444 1.00000
  Na2 Na 0.00000 0.32556 0.82556 1.00000
  Na3 Na 0.00000 0.17444 0.32556 1.00000
  Na4 Na 0.00000 0.82556 0.67444 1.00000
  Si1 Si 0.00000 0.12929 0.62929 1.00000
  Si2 Si 0.00000 0.87071 0.37071 1.00000
  Si3 Si 0.00000 0.62929 0.87071 1.00000
  Si4 Si 0.00000 0.37071 0.12929 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.20761 0.06000 1.00000
  Pt2 Pt 0.50000 0.79239 0.94000 1.00000
  Pt3 Pt 0.50000 0.06000 0.79239 1.00000
  Pt4 Pt 0.50000 0.70761 0.44000 1.00000
  Pt5 Pt 0.50000 0.94000 0.20761 1.00000
  Pt6 Pt 0.50000 0.29239 0.56000 1.00000
  Pt7 Pt 0.50000 0.56000 0.70761 1.00000
  Pt8 Pt 0.50000 0.44000 0.29239 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
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