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Na5PdAu6

Alexandria ALEX

Alex-ID: agm006136181 · 空间群: C2/m (#12)

基础信息

化学式
Na5PdAu6
Alex-ID
agm006136181
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
229.88
ų
晶胞参数 a
9.9848
Å
晶胞参数 b
5.2237
Å
晶胞参数 c
5.1768
Å
α 角
59.70
°
β 角
85.19
°
γ 角
80.43
°

组成

元素组成(原子分数)
组成信息
化学式
Na5PdAu6
Na
5.00 · 41.7%
Au
6.00 · 50.0%
Pd
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1832
eV/atom
形成能
-0.1637
eV/atom
校正后总能量
-33.4166
eV
原始总能量
-33.4166
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
2.6512
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_52_spg12

分解产物

Na2PdAu3 NaAu

计算时间

2023-09-01 14:40:21.563041

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: agm006136181).

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 agm006136181
data_agm006136181
_cell_length_a     9.98476
_cell_length_b     5.22374
_cell_length_c     5.17678
_cell_angle_alpha  59.69970
_cell_angle_beta   85.18778
_cell_angle_gamma  80.42850
_cell_volume       229.87881
_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 0.50000 0.16814 0.66372 1.00000
  Na2 Na 0.00000 0.66673 0.66654 1.00000
  Na3 Na 1.00000 0.33327 0.33346 1.00000
  Na4 Na 0.50000 0.50000 0.00000 1.00000
  Na5 Na 0.50000 0.83186 0.33628 1.00000
  Au1 Au 0.75348 0.75737 1.00000 1.00000
  Au2 Au 0.75359 0.08118 0.32665 1.00000
  Au3 Au 0.24641 0.59217 0.32665 1.00000
  Au4 Au 0.24641 0.91882 0.67335 1.00000
  Au5 Au 0.75359 0.40783 0.67335 1.00000
  Au6 Au 0.24652 0.24263 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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