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K4Zn2Ag3

Alexandria ALEX

Alex-ID: agm011800569 · 空间群: C2/m (#12)

基础信息

化学式
K4Zn2Ag3
Alex-ID
agm011800569
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
298.73
ų
晶胞参数 a
8.7470
Å
晶胞参数 b
8.7470
Å
晶胞参数 c
7.9451
Å
α 角
75.34
°
β 角
75.34
°
γ 角
30.62
°

组成

元素组成(原子分数)
组成信息
化学式
K4Zn2Ag3
K
4.00 · 44.4%
Zn
2.00 · 22.2%
Ag
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0697
eV/atom
形成能
0.0359
eV/atom
校正后总能量
-15.1957
eV
原始总能量
-15.1957
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.4349
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_399_spg71

分解产物

KZn2Ag3 K

计算时间

2024-06-24 11:48:34.116411

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: agm011800569).

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 agm011800569
data_agm011800569
_cell_length_a     8.74702
_cell_length_b     8.74702
_cell_length_c     7.94508
_cell_angle_alpha  75.34414
_cell_angle_beta   75.34414
_cell_angle_gamma  30.61501
_cell_volume       298.73306
_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 0.77071 0.77071 0.68363 1.00000
  K2 K 0.22929 0.22929 0.31637 1.00000
  K3 K 0.41731 0.41731 0.90175 1.00000
  K4 K 0.58269 0.58269 0.09825 1.00000
  Zn1 Zn 0.57551 0.57551 0.56131 1.00000
  Zn2 Zn 0.42449 0.42449 0.43869 1.00000
  Ag1 Ag 0.90004 0.90004 0.26761 1.00000
  Ag2 Ag 0.09996 0.09996 0.73239 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
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