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Na5Hg5Pd2

Alexandria ALEX

Alex-ID: agm005654697 · 空间群: R-3m (#166)

基础信息

化学式
Na5Hg5Pd2
Alex-ID
agm005654697
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
282.11
ų
晶胞参数 a
5.0095
Å
晶胞参数 b
5.0081
Å
晶胞参数 c
13.3005
Å
α 角
89.89
°
β 角
79.15
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
Na5Hg5Pd2
Na
5.00 · 41.7%
Hg
5.00 · 41.7%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0325
eV/atom
形成能
-0.2117
eV/atom
校正后总能量
-21.3256
eV
原始总能量
-21.3256
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
4.7255
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_134_spg12

分解产物

NaHgPd NaHg

计算时间

2023-06-19 03:38:22.825230

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: agm005654697).

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 agm005654697
data_agm005654697
_cell_length_a     5.00949
_cell_length_b     5.00808
_cell_length_c     13.30055
_cell_angle_alpha  89.88800
_cell_angle_beta   79.14530
_cell_angle_gamma  59.99068
_cell_volume       282.10737
_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 0.50000 0.50000 1.00000
  Na2 Na 0.60332 0.70007 0.09330 1.00000
  Na3 Na 0.44832 0.77848 0.32488 1.00000
  Na4 Na 0.55168 0.22152 0.67512 1.00000
  Na5 Na 0.39668 0.29993 0.90670 1.00000
  Hg1 Hg 0.71497 0.14324 0.42681 1.00000
  Hg2 Hg 0.80870 0.59153 0.79107 1.00000
  Hg3 Hg 0.19130 0.40847 0.20893 1.00000
  Hg4 Hg 0.28503 0.85676 0.57319 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.14388 0.92308 0.78916 1.00000
  Pd2 Pd 0.85612 0.07692 0.21084 1.00000
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