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NaHCl

Alexandria ALEX

Alex-ID: agm007363641 · 空间群: C2/m (#12)

基础信息

化学式
NaHCl
Alex-ID
agm007363641
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
115.59
ų
晶胞参数 a
4.7804
Å
晶胞参数 b
4.7804
Å
晶胞参数 c
5.6324
Å
α 角
90.07
°
β 角
90.07
°
γ 角
63.90
°

组成

元素组成(原子分数)
组成信息
化学式
NaHCl
Na
2.00 · 33.3%
H
2.00 · 33.3%
Cl
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0095
eV/atom
形成能
-1.4025
eV/atom
校正后总能量
-20.0400
eV
原始总能量
-20.0400
eV

电子结构

间接带隙
5.8669
eV
直接带隙
5.9478
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_10737_spg8

分解产物

NaH4Cl NaCl

计算时间

2024-04-22 10:37:35.890484

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: agm007363641).

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 agm007363641
data_agm007363641
_cell_length_a     4.78042
_cell_length_b     4.78042
_cell_length_c     5.63242
_cell_angle_alpha  90.07397
_cell_angle_beta   90.07397
_cell_angle_gamma  63.89908
_cell_volume       115.58803
_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 0.17364 0.17364 0.75344 1.00000
  Na2 Na 0.82636 0.82636 0.24656 1.00000
  H1 H 0.46667 0.46667 0.04650 1.00000
  H2 H 0.53333 0.53333 0.95350 1.00000
  Cl1 Cl 0.17279 0.17279 0.25768 1.00000
  Cl2 Cl 0.82721 0.82721 0.74232 1.00000
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