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NaPPd2

Alexandria ALEX

Alex-ID: agm005691913 · 空间群: R-3m (#166)

基础信息

化学式
NaPPd2
Alex-ID
agm005691913
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
211.06
ų
晶胞参数 a
5.8024
Å
晶胞参数 b
5.8024
Å
晶胞参数 c
7.9763
Å
α 角
68.67
°
β 角
68.67
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaPPd2
Na
3.00 · 25.0%
P
3.00 · 25.0%
Pd
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0376
eV/atom
形成能
-0.4724
eV/atom
校正后总能量
-57.0121
eV
原始总能量
-57.0121
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
5.0100
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7300_spg166

分解产物

NaPPd3 Na3(PPd)2 Na(PPd)2

计算时间

2023-07-12 07:12:25.890483

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: agm005691913).

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 agm005691913
data_agm005691913
_cell_length_a     5.80239
_cell_length_b     5.80239
_cell_length_c     7.97629
_cell_angle_alpha  68.67072
_cell_angle_beta   68.67072
_cell_angle_gamma  60.00000
_cell_volume       211.05919
_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 0.85949 0.85949 0.42151 1.00000
  Na2 Na 0.14051 0.14051 0.57849 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  P1 P 0.67113 0.67113 0.98661 1.00000
  P2 P 0.32887 0.32887 0.01339 1.00000
  P3 P 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.42749 0.42749 0.22904 1.00000
  Pd2 Pd 0.91598 0.42749 0.22904 1.00000
  Pd3 Pd 0.42749 0.91598 0.22904 1.00000
  Pd4 Pd 0.57251 0.57251 0.77096 1.00000
  Pd5 Pd 0.57251 0.08402 0.77096 1.00000
  Pd6 Pd 0.08402 0.57251 0.77096 1.00000
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