Ag3C(NO2)3

Alexandria ALEX

Alex-ID: agm005253129 · 空间群: Pc (#7)

Alexandria Database API

基础信息

化学式

Ag3C(NO2)3

Alex-ID

agm005253129

元素数

位点数

空间群

Pc (#7)

晶系

monoclinic

体积

398.61

Å³

晶胞参数 a

12.1645

晶胞参数 b

5.2775

晶胞参数 c

7.7096

α 角

53.65

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ag3C(NO2)3

6.00 · 23.1%

2.00 · 7.7%

6.00 · 23.1%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.2866

eV/atom

形成能

-0.5156

eV/atom

校正后总能量

-156.1740

原始总能量

-147.7465

电子结构

间接带隙

2.3437

直接带隙

2.3941

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3D6_20_spg7

分解产物

AgNO3 N2O CO2 Ag

计算时间

2023-05-10 16:21:58.582188

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: agm005253129).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005253129
data_agm005253129
_cell_length_a     12.16448
_cell_length_b     5.27750
_cell_length_c     7.70962
_cell_angle_alpha  53.64521
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       398.60732
_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 0.64659 0.10981 0.16845 1.00000
  Ag2 Ag 0.35341 0.10981 0.66845 1.00000
  Ag3 Ag 0.86289 0.85878 0.85010 1.00000
  Ag4 Ag 0.13711 0.85878 0.35010 1.00000
  Ag5 Ag 0.74937 0.52060 0.49547 1.00000
  Ag6 Ag 0.25063 0.52060 0.99547 1.00000
  C1 C 0.73893 0.94245 0.46385 1.00000
  C2 C 0.26107 0.94245 0.96385 1.00000
  N1 N 0.92683 0.17290 0.06416 1.00000
  N2 N 0.07317 0.17290 0.56416 1.00000
  N3 N 0.58173 0.82260 0.93271 1.00000
  N4 N 0.41827 0.82260 0.43271 1.00000
  N5 N 0.75948 0.08641 0.53321 1.00000
  N6 N 0.24052 0.08641 0.03321 1.00000
  O1 O 0.84590 0.33681 0.94069 1.00000
  O2 O 0.15410 0.33681 0.44069 1.00000
  O3 O 0.65960 0.64144 0.05829 1.00000
  O4 O 0.34040 0.64144 0.55829 1.00000
  O5 O 0.99033 0.28724 0.13036 1.00000
  O6 O 0.00967 0.28724 0.63036 1.00000
  O7 O 0.51679 0.72997 0.85448 1.00000
  O8 O 0.48321 0.72997 0.35448 1.00000
  O9 O 0.94110 0.89507 0.12026 1.00000
  O10 O 0.05890 0.89507 0.62026 1.00000
  O11 O 0.57230 0.09592 0.88797 1.00000
  O12 O 0.42770 0.09592 0.38797 1.00000

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