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KAg3

Alexandria ALEX

Alex-ID: agm005494766 · 空间群: Cmcm (#63)

基础信息

化学式
KAg3
Alex-ID
agm005494766
元素数
2
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
206.49
ų
晶胞参数 a
8.1524
Å
晶胞参数 b
8.1524
Å
晶胞参数 c
4.6284
Å
α 角
90.00
°
β 角
90.00
°
γ 角
137.84
°

组成

元素组成(原子分数)
组成信息
化学式
KAg3
K
2.00 · 25.0%
Ag
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1069
eV/atom
形成能
0.1018
eV/atom
校正后总能量
-18.4978
eV
原始总能量
-18.4978
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0220
eV
费米能级态密度
2.5487
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_78_spg63

分解产物

K2Ag3 Ag

计算时间

2023-03-19 00:17:54.798058

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: agm005494766).

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 agm005494766
data_agm005494766
_cell_length_a     8.15238
_cell_length_b     8.15238
_cell_length_c     4.62840
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.83500
_cell_volume       206.48869
_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 0.71128 0.28872 0.75000 1.00000
  K2 K 0.28872 0.71128 0.25000 1.00000
  Ag1 Ag 0.10319 0.89681 0.75000 1.00000
  Ag2 Ag 0.89681 0.10319 0.25000 1.00000
  Ag3 Ag 0.68172 0.79923 0.75000 1.00000
  Ag4 Ag 0.31828 0.20077 0.25000 1.00000
  Ag5 Ag 0.79923 0.68172 0.25000 1.00000
  Ag6 Ag 0.20077 0.31828 0.75000 1.00000
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