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Na2Si2Pd5Pb

Alexandria ALEX

Alex-ID: agm005133458 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Na2Si2Pd5Pb
Alex-ID
agm005133458
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
363.22
ų
晶胞参数 a
3.3145
Å
晶胞参数 b
10.4683
Å
晶胞参数 c
10.4683
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
Na2Si2Pd5Pb
Na
4.00 · 20.0%
Si
4.00 · 20.0%
Pd
10.00 · 50.0%
Pb
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0589
eV/atom
形成能
-0.4436
eV/atom
校正后总能量
-95.1860
eV
原始总能量
-95.1860
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0626
eV
费米能级态密度
7.9385
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_49_spg127

分解产物

Na2SiPd3 Na15Pb4 Na3(PdPb)2 SiPd2

计算时间

2022-07-15 01:12:40.251303

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: agm005133458).

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 agm005133458
data_agm005133458
_cell_length_a     3.31452
_cell_length_b     10.46826
_cell_length_c     10.46826
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       363.22014
_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 0.67556 0.17556 1.00000
  Na2 Na 0.00000 0.32444 0.82444 1.00000
  Na3 Na 0.00000 0.17556 0.32444 1.00000
  Na4 Na 0.00000 0.82444 0.67556 1.00000
  Si1 Si 0.00000 0.12284 0.62284 1.00000
  Si2 Si 0.00000 0.87716 0.37716 1.00000
  Si3 Si 0.00000 0.62284 0.87716 1.00000
  Si4 Si 0.00000 0.37716 0.12284 1.00000
  Pd1 Pd 0.50000 0.22062 0.06925 1.00000
  Pd2 Pd 0.50000 0.77938 0.93075 1.00000
  Pd3 Pd 0.50000 0.06925 0.77938 1.00000
  Pd4 Pd 0.50000 0.72062 0.43075 1.00000
  Pd5 Pd 0.50000 0.93075 0.22062 1.00000
  Pd6 Pd 0.50000 0.27938 0.56925 1.00000
  Pd7 Pd 0.50000 0.56925 0.72062 1.00000
  Pd8 Pd 0.50000 0.43075 0.27938 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.50000 0.50000 1.00000
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