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Na2HgW

Alexandria ALEX

Alex-ID: agm002865571 · 空间群: I-42d (#122)

基础信息

化学式
Na2HgW
Alex-ID
agm002865571
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
205.00
ų
晶胞参数 a
8.4745
Å
晶胞参数 b
8.4745
Å
晶胞参数 c
6.6375
Å
α 角
50.33
°
β 角
50.33
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Na2HgW
Na
4.00 · 50.0%
Hg
2.00 · 25.0%
W
2.00 · 25.0%

能量与稳定性

凸包上方能量
1.3783
eV/atom
形成能
1.2482
eV/atom
校正后总能量
-21.9184
eV
原始总能量
-21.9184
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
3.7380
总磁矩
7.8357
μB

其他信息

原型 ID

ABC2_185_spg122

分解产物

Na3Hg2 Na8Hg3 W

计算时间

2016-12-31 03:16:03

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: agm002865571).

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 agm002865571
data_agm002865571
_cell_length_a     8.47454
_cell_length_b     8.47454
_cell_length_c     6.63755
_cell_angle_alpha  50.32894
_cell_angle_beta   50.32894
_cell_angle_gamma  90.00000
_cell_volume       205.00330
_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 0.64537 0.12500 0.25000 1.00000
  Na2 Na 0.10463 0.62500 0.25000 1.00000
  Na3 Na 0.37500 0.35463 0.75000 1.00000
  Na4 Na 0.87500 0.89537 0.75000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  W1 W 0.50000 0.50000 0.00000 1.00000
  W2 W 0.25000 0.75000 0.50000 1.00000
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