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KAgSe5

Alexandria ALEX

Alex-ID: agm005756508 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
KAgSe5
Alex-ID
agm005756508
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
418.30
ų
晶胞参数 a
7.6052
Å
晶胞参数 b
7.6052
Å
晶胞参数 c
11.2478
Å
α 角
104.12
°
β 角
104.12
°
γ 角
128.82
°

组成

元素组成（原子分数）
组成信息
化学式
KAgSe5
K
2.00 · 14.3%
Ag
2.00 · 14.3%
Se
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.1298
eV/atom
形成能
-0.1876
eV/atom
校正后总能量
-45.4387
eV
原始总能量
-45.4387
eV

电子结构

间接带隙
0.0501
eV
直接带隙
0.0501
eV
费米能级态密度
2.9128
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_1055_spg15

分解产物

K2Se5 KAg3Se2 Se

计算时间

2023-07-14 07:36:05.368401

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: agm005756508).

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 agm005756508
data_agm005756508
_cell_length_a     7.60524
_cell_length_b     7.60521
_cell_length_c     11.24779
_cell_angle_alpha  104.11774
_cell_angle_beta   104.11829
_cell_angle_gamma  128.82087
_cell_volume       418.30067
_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 0.78707 0.71293 0.25000 1.00000
  K2 K 0.21293 0.28707 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.16231 0.45845 0.12504 1.00000
  Se2 Se 0.79405 0.16516 0.47279 1.00000
  Se3 Se 0.95845 0.66231 0.62504 1.00000
  Se4 Se 0.33378 0.16622 0.25000 1.00000
  Se5 Se 0.33484 0.70595 0.02721 1.00000
  Se6 Se 0.66516 0.29405 0.97279 1.00000
  Se7 Se 0.66622 0.83378 0.75000 1.00000
  Se8 Se 0.04155 0.33769 0.37496 1.00000
  Se9 Se 0.20595 0.83484 0.52721 1.00000
  Se10 Se 0.83769 0.54155 0.87496 1.00000
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