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Na2HCl4

Alexandria ALEX

Alex-ID: agm096002809 · 空间群: R-3m (#166)

基础信息

化学式
Na2HCl4
Alex-ID
agm096002809
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
183.41
ų
晶胞参数 a
4.3627
Å
晶胞参数 b
4.3623
Å
晶胞参数 c
11.3896
Å
α 角
89.79
°
β 角
101.22
°
γ 角
119.79
°

组成

元素组成(原子分数)
组成信息
化学式
Na2HCl4
Na
2.00 · 28.6%
H
1.00 · 14.3%
Cl
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1054
eV/atom
形成能
-1.4273
eV/atom
校正后总能量
-20.8843
eV
原始总能量
-20.8843
eV

电子结构

间接带隙
0.7697
eV
直接带隙
0.9289
eV
费米能级态密度
-0.1320
总磁矩
1.0000
μB

其他信息

原型 ID

AB2C4_4824_spg12

分解产物

NaCl5 HCl NaCl

计算时间

2025-04-12 04:00:37

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: agm096002809).

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 agm096002809
data_agm096002809
_cell_length_a     4.36272
_cell_length_b     4.36229
_cell_length_c     11.38959
_cell_angle_alpha  89.78898
_cell_angle_beta   101.22216
_cell_angle_gamma  119.79134
_cell_volume       183.41200
_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 0.98448 0.17378 0.94799 1.00000
  Na2 Na 0.01643 0.68337 0.48071 1.00000
  H1 H 0.49919 0.92872 0.21426 1.00000
  Cl1 Cl 0.57321 0.47011 0.83169 1.00000
  Cl2 Cl 0.59684 0.97655 0.35455 1.00000
  Cl3 Cl 0.42770 0.38669 0.59688 1.00000
  Cl4 Cl 0.40215 0.88079 0.07392 1.00000
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