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Na5(InHg)4

Alexandria ALEX

Alex-ID: agm005716629 · 空间群: I4/m (#87)

基础信息

化学式
Na5(InHg)4
Alex-ID
agm005716629
元素数
3
位点数
13
空间群
I4/m (#87)
晶系
tetragonal
体积
364.22
ų
晶胞参数 a
4.8261
Å
晶胞参数 b
9.0162
Å
晶胞参数 c
9.0162
Å
α 角
85.89
°
β 角
74.48
°
γ 角
74.48
°

组成

元素组成(原子分数)
组成信息
化学式
Na5(InHg)4
Na
5.00 · 38.5%
In
4.00 · 30.8%
Hg
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.0275
eV/atom
形成能
-0.1376
eV/atom
校正后总能量
-20.9067
eV
原始总能量
-20.9067
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
4.0944
总磁矩
0.0000
μB

其他信息

原型 ID

A4B4C5_0_spg87

分解产物

NaIn2 NaInHg NaHg

计算时间

2023-07-01 00:12:27.122983

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: agm005716629).

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 agm005716629
data_agm005716629
_cell_length_a     4.82609
_cell_length_b     9.01623
_cell_length_c     9.01623
_cell_angle_alpha  85.89253
_cell_angle_beta   74.47652
_cell_angle_gamma  74.47651
_cell_volume       364.22295
_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 0.70411 0.92814 0.66363 1.00000
  Na2 Na 0.29589 0.07186 0.33637 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.63225 0.66363 0.07186 1.00000
  Na5 Na 0.36775 0.33637 0.92814 1.00000
  In1 In 0.89048 0.53651 0.68252 1.00000
  In2 In 0.57300 0.31748 0.53651 1.00000
  In3 In 0.10952 0.46349 0.31748 1.00000
  In4 In 0.42700 0.68252 0.46349 1.00000
  Hg1 Hg 0.76199 0.30087 0.17515 1.00000
  Hg2 Hg 0.23801 0.69913 0.82485 1.00000
  Hg3 Hg 0.93714 0.82485 0.30087 1.00000
  Hg4 Hg 0.06286 0.17515 0.69913 1.00000
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