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KPa2AgSe5

Alexandria ALEX

Alex-ID: agm005176451 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
KPa2AgSe5
Alex-ID
agm005176451
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
489.96
ų
晶胞参数 a
7.9402
Å
晶胞参数 b
7.9402
Å
晶胞参数 c
9.5874
Å
α 角
114.46
°
β 角
114.46
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
KPa2AgSe5
K
2.00 · 11.1%
Pa
4.00 · 22.2%
Ag
2.00 · 11.1%
Se
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0922
eV/atom
形成能
-1.1613
eV/atom
校正后总能量
-101.7117
eV
原始总能量
-101.7117
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0391
eV
费米能级态密度
11.5874
总磁矩
3.8362
μB

其他信息

原型 ID

ABC2D5_41_spg140

分解产物

KPa2Se5 Ag

计算时间

2023-01-09 10:17:25.387750

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: agm005176451).

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 agm005176451
data_agm005176451
_cell_length_a     7.94017
_cell_length_b     7.94017
_cell_length_c     9.58739
_cell_angle_alpha  114.46230
_cell_angle_beta   114.46230
_cell_angle_gamma  90.00000
_cell_volume       489.95950
_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 0.25000 0.25000 0.50000 1.00000
  K2 K 0.75000 0.75000 0.50000 1.00000
  Pa1 Pa 0.15666 0.34334 0.00000 1.00000
  Pa2 Pa 0.65666 0.15666 0.00000 1.00000
  Pa3 Pa 0.34334 0.84334 1.00000 1.00000
  Pa4 Pa 0.84334 0.65666 0.00000 1.00000
  Ag1 Ag 0.25000 0.75000 0.50000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.96923 0.46923 0.23474 1.00000
  Se2 Se 0.73449 0.23449 0.76526 1.00000
  Se3 Se 0.03077 0.53077 0.76526 1.00000
  Se4 Se 0.23449 0.03077 0.76526 1.00000
  Se5 Se 0.53077 0.73449 0.76526 1.00000
  Se6 Se 0.76551 0.96923 0.23474 1.00000
  Se7 Se 0.46923 0.26551 0.23474 1.00000
  Se8 Se 0.26551 0.76551 0.23474 1.00000
  Se9 Se 0.50000 0.50000 0.00000 1.00000
  Se10 Se 0.00000 0.00000 0.00000 1.00000
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