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Na3Ag3Cl8

Alexandria ALEX

Alex-ID: agm005697278 · 空间群: R-3m (#166)

基础信息

化学式
Na3Ag3Cl8
Alex-ID
agm005697278
元素数
3
位点数
14
空间群
R-3m (#166)
晶系
trigonal
体积
357.47
ų
晶胞参数 a
8.0651
Å
晶胞参数 b
8.0651
Å
晶胞参数 c
8.0651
Å
α 角
58.41
°
β 角
58.41
°
γ 角
58.41
°

组成

元素组成(原子分数)
组成信息
化学式
Na3Ag3Cl8
Na
3.00 · 21.4%
Ag
3.00 · 21.4%
Cl
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0377
eV/atom
形成能
-1.2865
eV/atom
校正后总能量
-40.5521
eV
原始总能量
-40.5521
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
10.6670
总磁矩
-0.0006
μB

其他信息

原型 ID

A3B3C8_4_spg166

分解产物

AgCl2 Ag3Cl4 NaCl

计算时间

2023-06-29 10:20:53.935447

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: agm005697278).

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 agm005697278
data_agm005697278
_cell_length_a     8.06509
_cell_length_b     8.06509
_cell_length_c     8.06509
_cell_angle_alpha  58.41250
_cell_angle_beta   58.41250
_cell_angle_gamma  58.41251
_cell_volume       357.47027
_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 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.36502 0.36502 0.36502 1.00000
  Ag2 Ag 0.63498 0.63498 0.63498 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.76153 0.76153 0.76153 1.00000
  Cl2 Cl 0.23801 0.76783 0.76783 1.00000
  Cl3 Cl 0.76783 0.23801 0.76783 1.00000
  Cl4 Cl 0.76783 0.76783 0.23801 1.00000
  Cl5 Cl 0.23847 0.23847 0.23847 1.00000
  Cl6 Cl 0.76199 0.23217 0.23217 1.00000
  Cl7 Cl 0.23217 0.76199 0.23217 1.00000
  Cl8 Cl 0.23217 0.23217 0.76199 1.00000
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