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Ag2H7N

Alexandria ALEX

Alex-ID: agm006200433 · 空间群: P1 (#1)

基础信息

化学式
Ag2H7N
Alex-ID
agm006200433
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
100.27
ų
晶胞参数 a
7.8555
Å
晶胞参数 b
6.6327
Å
晶胞参数 c
10.6266
Å
α 角
153.11
°
β 角
30.81
°
γ 角
155.57
°

组成

元素组成(原子分数)
组成信息
化学式
Ag2H7N
H
7.00 · 70.0%
Ag
2.00 · 20.0%
N
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1838
eV/atom
形成能
-0.0859
eV/atom
校正后总能量
-37.1924
eV
原始总能量
-37.1924
eV

电子结构

间接带隙
1.5641
eV
直接带隙
2.7011
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_691_spg2

分解产物

H9N Ag H3N

计算时间

2023-11-23 05:45:48

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: agm006200433).

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 agm006200433
data_agm006200433
_cell_length_a     7.85547
_cell_length_b     6.63267
_cell_length_c     10.62661
_cell_angle_alpha  153.11190
_cell_angle_beta   30.80868
_cell_angle_gamma  155.56814
_cell_volume       100.26603
_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
  H1 H 0.03597 0.37816 0.06380 1.00000
  H2 H 0.98390 0.04982 0.77511 1.00000
  H3 H 0.27655 0.76932 0.99449 1.00000
  H4 H 0.07722 0.60326 0.37581 1.00000
  H5 H 0.46954 0.53418 0.33656 1.00000
  H6 H 0.76625 0.41038 0.13366 1.00000
  H7 H 0.71769 0.31408 0.84708 1.00000
  Ag1 Ag 0.30096 0.78687 0.70280 1.00000
  Ag2 Ag 0.59041 0.82250 0.25222 1.00000
  N1 N 0.01390 0.38882 0.98664 1.00000
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