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CsAg(NO2)3

Alexandria ALEX

Alex-ID: agm004917331 · 空间群: R3 (#146)

基础信息

化学式
CsAg(NO2)3
Alex-ID
agm004917331
元素数
4
位点数
11
空间群
R3 (#146)
晶系
trigonal
体积
177.95
ų
晶胞参数 a
5.6261
Å
晶胞参数 b
5.6261
Å
晶胞参数 c
5.6261
Å
α 角
88.76
°
β 角
91.24
°
γ 角
88.76
°

组成

元素组成(原子分数)
组成信息
化学式
CsAg(NO2)3
Cs
1.00 · 9.1%
Ag
1.00 · 9.1%
N
3.00 · 27.3%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0749
eV/atom
形成能
-0.9626
eV/atom
校正后总能量
-67.9031
eV
原始总能量
-63.6894
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
3.7452
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3D6_86_spg148

分解产物

CsAg(NO3)2 N2O CsNO3 Ag

计算时间

2022-07-01 08:12:54.023574

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: agm004917331).

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 agm004917331
data_agm004917331
_cell_length_a     5.62608
_cell_length_b     5.62608
_cell_length_c     5.62608
_cell_angle_alpha  88.75781
_cell_angle_beta   91.24219
_cell_angle_gamma  88.75781
_cell_volume       177.95358
_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
  Cs1 Cs 0.55841 0.44159 0.55841 1.00000
  Ag1 Ag 0.02867 0.97133 0.02867 1.00000
  N1 N 0.46205 0.95480 0.06742 1.00000
  N2 N 0.06742 0.53795 0.04520 1.00000
  N3 N 0.04520 0.93258 0.46205 1.00000
  O1 O 0.27328 0.45262 0.04935 1.00000
  O2 O 0.54738 0.95065 0.27328 1.00000
  O3 O 0.04520 0.10600 0.59957 1.00000
  O4 O 0.89400 0.40043 0.04520 1.00000
  O5 O 0.59957 0.95480 0.89400 1.00000
  O6 O 0.04935 0.72672 0.54738 1.00000
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