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Ag4N3Cl4

Alexandria ALEX

Alex-ID: agm005706231 · 空间群: Amm2 (#38)

基础信息

化学式
Ag4N3Cl4
Alex-ID
agm005706231
元素数
3
位点数
11
空间群
Amm2 (#38)
晶系
orthorhombic
体积
272.34
ų
晶胞参数 a
9.7119
Å
晶胞参数 b
3.7769
Å
晶胞参数 c
7.5748
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.42
°

组成

元素组成(原子分数)
组成信息
化学式
Ag4N3Cl4
Ag
4.00 · 36.4%
N
3.00 · 27.3%
Cl
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.2723
eV/atom
形成能
-0.3502
eV/atom
校正后总能量
-44.1302
eV
原始总能量
-44.1302
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.9640
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_235_spg38

分解产物

AgNCl AgCl

计算时间

2023-07-02 04:51:45.860172

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: agm005706231).

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 agm005706231
data_agm005706231
_cell_length_a     9.71186
_cell_length_b     3.77686
_cell_length_c     7.57475
_cell_angle_alpha  89.99973
_cell_angle_beta   90.00120
_cell_angle_gamma  101.42115
_cell_volume       272.34243
_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
  Ag1 Ag 0.62828 0.91699 0.50003 1.00000
  Ag2 Ag 0.78088 0.49629 0.00005 1.00000
  Ag3 Ag 0.15378 0.18935 0.71522 1.00000
  Ag4 Ag 0.15380 0.18936 0.28476 1.00000
  N1 N 0.26969 0.74763 0.15704 1.00000
  N2 N 0.26966 0.74760 0.84292 1.00000
  N3 N 0.27106 0.74827 0.99998 1.00000
  Cl1 Cl 0.62201 0.41393 0.72693 1.00000
  Cl2 Cl 0.62196 0.41388 0.27311 1.00000
  Cl3 Cl 0.05699 0.64043 0.49997 1.00000
  Cl4 Cl 0.97037 0.09325 0.99999 1.00000
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