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K2ZnCdAg2

Alexandria ALEX

Alex-ID: agm004750554 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
K2ZnCdAg2
Alex-ID
agm004750554
元素数
4
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
364.49
ų
晶胞参数 a
6.2465
Å
晶胞参数 b
8.5767
Å
晶胞参数 c
8.6274
Å
α 角
119.81
°
β 角
111.22
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
K2ZnCdAg2
K
4.00 · 33.3%
Zn
2.00 · 16.7%
Cd
2.00 · 16.7%
Ag
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0532
eV/atom
形成能
-0.0044
eV/atom
校正后总能量
-20.2698
eV
原始总能量
-20.2698
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0283
eV
费米能级态密度
2.3591
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_274_spg72

分解产物

K2Cd3Ag KCdAg KZn2Ag3 K

计算时间

2022-07-11 06:32:32.675557

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: agm004750554).

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 agm004750554
data_agm004750554
_cell_length_a     6.24646
_cell_length_b     8.57669
_cell_length_c     8.62738
_cell_angle_alpha  119.80582
_cell_angle_beta   111.22392
_cell_angle_gamma  90.00000
_cell_volume       364.48873
_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 0.68840 0.87694 0.37680 1.00000
  K2 K 0.18840 0.49986 0.37680 1.00000
  K3 K 0.81160 0.50014 0.62320 1.00000
  K4 K 0.31160 0.12306 0.62320 1.00000
  Zn1 Zn 0.75000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25000 0.50000 0.00000 1.00000
  Cd1 Cd 0.25000 0.00000 0.00000 1.00000
  Cd2 Cd 0.75000 0.00000 0.00000 1.00000
  Ag1 Ag 0.44412 0.67864 0.88825 1.00000
  Ag2 Ag 0.55588 0.32136 0.11175 1.00000
  Ag3 Ag 0.05588 0.79039 0.11175 1.00000
  Ag4 Ag 0.94412 0.20961 0.88825 1.00000
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