Ag2S(NO)4

Alexandria ALEX

Alex-ID: agm005227726 · 空间群: P-42_1c (#114)

Alexandria Database API

基础信息

化学式

Ag2S(NO)4

Alex-ID

agm005227726

元素数

位点数

空间群

P-42_1c (#114)

晶系

tetragonal

体积

366.44

Å³

晶胞参数 a

6.3822

晶胞参数 b

6.3822

晶胞参数 c

8.9962

α 角

90.00

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

Ag2S(NO)4

4.00 · 18.2%

2.00 · 9.1%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.3982

eV/atom

形成能

-0.4610

eV/atom

校正后总能量

-133.0884

原始总能量

-126.1431

电子结构

间接带隙

0.0000

直接带隙

0.0076

费米能级态密度

7.7859

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D4_66_spg114

分解产物

Ag2SO4 N2

计算时间

2023-05-09 02:58:02.049483

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: agm005227726).

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 agm005227726
data_agm005227726
_cell_length_a     6.38220
_cell_length_b     6.38220
_cell_length_c     8.99625
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       366.43963
_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 0.50000 0.00000 0.96545 1.00000
  Ag2 Ag 0.00000 0.50000 0.53455 1.00000
  Ag3 Ag 0.00000 0.50000 0.03455 1.00000
  Ag4 Ag 0.50000 0.00000 0.46545 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  N1 N 0.49715 0.65176 0.00720 1.00000
  N2 N 0.00285 0.15176 0.49280 1.00000
  N3 N 0.50285 0.34824 0.00720 1.00000
  N4 N 0.99715 0.84824 0.49280 1.00000
  N5 N 0.65176 0.50285 0.99280 1.00000
  N6 N 0.15176 0.99715 0.50720 1.00000
  N7 N 0.34824 0.49715 0.99280 1.00000
  N8 N 0.84824 0.00285 0.50720 1.00000
  O1 O 0.32060 0.53650 0.60248 1.00000
  O2 O 0.17940 0.03650 0.89752 1.00000
  O3 O 0.67940 0.46350 0.60248 1.00000
  O4 O 0.82060 0.96350 0.89752 1.00000
  O5 O 0.53650 0.67940 0.39752 1.00000
  O6 O 0.03650 0.82060 0.10248 1.00000
  O7 O 0.46350 0.32060 0.39752 1.00000
  O8 O 0.96350 0.17940 0.10248 1.00000

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