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Na2AlGe2Pt5

Alexandria ALEX

Alex-ID: agm005129489 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Na2AlGe2Pt5
Alex-ID
agm005129489
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
346.01
ų
晶胞参数 a
2.8529
Å
晶胞参数 b
11.0128
Å
晶胞参数 c
11.0128
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
Na2AlGe2Pt5
Na
4.00 · 20.0%
Al
2.00 · 10.0%
Ge
4.00 · 20.0%
Pt
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0668
eV/atom
形成能
-0.5226
eV/atom
校正后总能量
-102.5689
eV
原始总能量
-102.5689
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.2716
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_49_spg127

分解产物

Na2GePt3 Na(Ge2Pt3)2 AlPt2 Na3(GePt)4

计算时间

2022-07-15 00:53:57.033440

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: agm005129489).

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 agm005129489
data_agm005129489
_cell_length_a     2.85290
_cell_length_b     11.01283
_cell_length_c     11.01283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       346.00661
_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 0.67253 0.17253 1.00000
  Na2 Na 0.00000 0.32747 0.82747 1.00000
  Na3 Na 0.00000 0.17253 0.32747 1.00000
  Na4 Na 0.00000 0.82747 0.67253 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.13578 0.63578 1.00000
  Ge2 Ge 0.00000 0.86422 0.36422 1.00000
  Ge3 Ge 0.00000 0.63578 0.86422 1.00000
  Ge4 Ge 0.00000 0.36422 0.13578 1.00000
  Pt1 Pt 0.50000 0.18853 0.06235 1.00000
  Pt2 Pt 0.50000 0.81147 0.93765 1.00000
  Pt3 Pt 0.50000 0.06235 0.81147 1.00000
  Pt4 Pt 0.50000 0.68853 0.43765 1.00000
  Pt5 Pt 0.50000 0.93765 0.18853 1.00000
  Pt6 Pt 0.50000 0.31147 0.56235 1.00000
  Pt7 Pt 0.50000 0.56235 0.68853 1.00000
  Pt8 Pt 0.50000 0.43765 0.31147 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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