导航

HEAS Data Platform · 材料科学计算数据库

K2Ag3I7

Alexandria ALEX

Alex-ID: agm101577850 · 空间群: C2 (#5)

基础信息

化学式
K2Ag3I7
Alex-ID
agm101577850
元素数
3
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
672.20
ų
晶胞参数 a
9.4465
Å
晶胞参数 b
9.4434
Å
晶胞参数 c
13.5248
Å
α 角
56.98
°
β 角
56.96
°
γ 角
43.48
°

组成

元素组成(原子分数)
组成信息
化学式
K2Ag3I7
K
2.00 · 16.7%
Ag
3.00 · 25.0%
I
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0494
eV/atom
形成能
-0.5750
eV/atom
校正后总能量
-28.5089
eV
原始总能量
-28.5089
eV

电子结构

间接带隙
1.7218
eV
直接带隙
1.7391
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_719_spg1

分解产物

KI3 AgI KI

计算时间

2025-05-16 15:01:10

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: agm101577850).

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 agm101577850
data_agm101577850
_cell_length_a     9.44652
_cell_length_b     9.44343
_cell_length_c     13.52475
_cell_angle_alpha  56.97988
_cell_angle_beta   56.95947
_cell_angle_gamma  43.47730
_cell_volume       672.19715
_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
  K1 K 0.37049 0.28317 0.82603 1.00000
  K2 K 0.71666 0.62963 0.17421 1.00000
  Ag1 Ag 0.13953 0.86054 0.99987 1.00000
  Ag2 Ag 0.99090 0.04102 0.77505 1.00000
  Ag3 Ag 0.95917 0.00884 0.22493 1.00000
  I1 I 0.64165 0.35829 0.50002 1.00000
  I2 I 0.31801 0.99312 0.77317 1.00000
  I3 I 0.88313 0.78686 0.85445 1.00000
  I4 I 0.71297 0.45336 0.63706 1.00000
  I5 I 0.21306 0.11683 0.14574 1.00000
  I6 I 0.54663 0.28700 0.36294 1.00000
  I7 I 0.00781 0.68135 0.22652 1.00000
获取直接链接