KGa3Ag

Alexandria ALEX

Alex-ID: agm003719476 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

KGa3Ag

Alex-ID

agm003719476

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

483.05

Å³

晶胞参数 a

6.7195

晶胞参数 b

8.8303

晶胞参数 c

8.8303

α 角

72.91

β 角

77.74

γ 角

77.74

组成

元素组成（原子分数）

组成信息

化学式

KGa3Ag

4.00 · 20.0%

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.1099

eV/atom

形成能

-0.0250

eV/atom

校正后总能量

-52.6661

原始总能量

-52.6661

电子结构

间接带隙

0.0000

直接带隙

0.0704

费米能级态密度

9.2218

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_6267_spg15

分解产物

KGa3 Ag

计算时间

2022-04-16 02:17:19.302497

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: agm003719476).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003719476
data_agm003719476
_cell_length_a     6.71948
_cell_length_b     8.83029
_cell_length_c     8.83029
_cell_angle_alpha  72.90636
_cell_angle_beta   77.74491
_cell_angle_gamma  77.74491
_cell_volume       483.04731
_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 0.98025 0.01975 1.00000
  K2 K 0.75000 0.01975 0.98025 1.00000
  K3 K 0.25000 0.37896 0.62104 1.00000
  K4 K 0.75000 0.62104 0.37896 1.00000
  Ga1 Ga 0.66254 0.63146 0.98969 1.00000
  Ga2 Ga 0.83746 0.01031 0.36854 1.00000
  Ga3 Ga 0.33746 0.36854 0.01031 1.00000
  Ga4 Ga 0.16254 0.98969 0.63146 1.00000
  Ga5 Ga 0.94393 0.35140 0.01794 1.00000
  Ga6 Ga 0.55607 0.98206 0.64860 1.00000
  Ga7 Ga 0.05607 0.64860 0.98206 1.00000
  Ga8 Ga 0.44393 0.01794 0.35140 1.00000
  Ga9 Ga 0.40506 0.69020 0.76231 1.00000
  Ga10 Ga 0.09494 0.23769 0.30980 1.00000
  Ga11 Ga 0.59494 0.30980 0.23769 1.00000
  Ga12 Ga 0.90506 0.76231 0.69020 1.00000
  Ag1 Ag 0.69334 0.41435 0.79344 1.00000
  Ag2 Ag 0.80666 0.20656 0.58565 1.00000
  Ag3 Ag 0.30666 0.58565 0.20656 1.00000
  Ag4 Ag 0.19334 0.79344 0.41435 1.00000

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