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NaAgSbCl5

Alexandria ALEX

Alex-ID: agm005067775 · 空间群: C2/c (#15)

基础信息

化学式
NaAgSbCl5
Alex-ID
agm005067775
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
511.74
ų
晶胞参数 a
7.3163
Å
晶胞参数 b
7.3163
Å
晶胞参数 c
11.7166
Å
α 角
109.22
°
β 角
109.22
°
γ 角
104.53
°

组成

元素组成(原子分数)
组成信息
化学式
NaAgSbCl5
Na
2.00 · 12.5%
Ag
2.00 · 12.5%
Sb
2.00 · 12.5%
Cl
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.1022
eV/atom
形成能
-1.2709
eV/atom
校正后总能量
-49.4583
eV
原始总能量
-49.4583
eV

电子结构

间接带隙
2.0060
eV
直接带隙
2.0403
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD5_204_spg15

分解产物

AgCl NaCl SbCl3

计算时间

2022-07-12 22:22:04.595152

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: agm005067775).

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 agm005067775
data_agm005067775
_cell_length_a     7.31633
_cell_length_b     7.31633
_cell_length_c     11.71659
_cell_angle_alpha  109.22461
_cell_angle_beta   109.22461
_cell_angle_gamma  104.53292
_cell_volume       511.74431
_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 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.69136 0.30864 0.25000 1.00000
  Ag2 Ag 0.30864 0.69136 0.75000 1.00000
  Sb1 Sb 0.36096 0.63904 0.25000 1.00000
  Sb2 Sb 0.63904 0.36096 0.75000 1.00000
  Cl1 Cl 0.13963 0.86037 0.25000 1.00000
  Cl2 Cl 0.86037 0.13963 0.75000 1.00000
  Cl3 Cl 0.02579 0.33358 0.21387 1.00000
  Cl4 Cl 0.97421 0.66642 0.78613 1.00000
  Cl5 Cl 0.66642 0.97421 0.28613 1.00000
  Cl6 Cl 0.33358 0.02579 0.71387 1.00000
  Cl7 Cl 0.67116 0.62239 0.43647 1.00000
  Cl8 Cl 0.32884 0.37761 0.56353 1.00000
  Cl9 Cl 0.37761 0.32884 0.06353 1.00000
  Cl10 Cl 0.62239 0.67116 0.93647 1.00000
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