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Na2CdAg5Pd2

Alexandria ALEX

Alex-ID: agm005136183 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Na2CdAg5Pd2
Alex-ID
agm005136183
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
394.69
ų
晶胞参数 a
4.3630
Å
晶胞参数 b
9.5113
Å
晶胞参数 c
9.5113
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
Na2CdAg5Pd2
Na
4.00 · 20.0%
Cd
2.00 · 10.0%
Ag
10.00 · 50.0%
Pd
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1005
eV/atom
形成能
-0.0567
eV/atom
校正后总能量
-57.5407
eV
原始总能量
-57.5407
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0337
eV
费米能级态密度
6.5164
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

NaAg2 Cd3AgPd4 Na2Ag3Pd Ag

计算时间

2022-07-15 01:08:29.609362

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: agm005136183).

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 agm005136183
data_agm005136183
_cell_length_a     4.36297
_cell_length_b     9.51127
_cell_length_c     9.51127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       394.69305
_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 0.67157 0.17157 1.00000
  Na2 Na 0.00000 0.32843 0.82843 1.00000
  Na3 Na 0.00000 0.17157 0.32843 1.00000
  Na4 Na 0.00000 0.82843 0.67157 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.20199 0.07124 1.00000
  Ag2 Ag 0.50000 0.79801 0.92876 1.00000
  Ag3 Ag 0.50000 0.07124 0.79801 1.00000
  Ag4 Ag 0.50000 0.70199 0.42876 1.00000
  Ag5 Ag 0.50000 0.92876 0.20199 1.00000
  Ag6 Ag 0.50000 0.29801 0.57124 1.00000
  Ag7 Ag 0.50000 0.57124 0.70199 1.00000
  Ag8 Ag 0.50000 0.42876 0.29801 1.00000
  Ag9 Ag 0.50000 0.50000 0.00000 1.00000
  Ag10 Ag 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.12442 0.62442 1.00000
  Pd2 Pd 0.00000 0.87558 0.37558 1.00000
  Pd3 Pd 0.00000 0.62442 0.87558 1.00000
  Pd4 Pd 0.00000 0.37558 0.12442 1.00000
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