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K8AgBi2

Alexandria ALEX

Alex-ID: agm003530283 · 空间群: C2/m (#12)

基础信息

化学式
K8AgBi2
Alex-ID
agm003530283
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
509.64
ų
晶胞参数 a
6.0774
Å
晶胞参数 b
8.5612
Å
晶胞参数 c
11.0745
Å
α 角
112.17
°
β 角
105.93
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K8AgBi2
K
8.00 · 72.7%
Ag
1.00 · 9.1%
Bi
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0408
eV/atom
形成能
-0.2337
eV/atom
校正后总能量
-22.0013
eV
原始总能量
-22.0013
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
4.4935
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_259_spg8

分解产物

K2Ag3 K3Bi K

计算时间

2022-03-15 10:33:33.205484

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: agm003530283).

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 agm003530283
data_agm003530283
_cell_length_a     6.07740
_cell_length_b     8.56120
_cell_length_c     11.07449
_cell_angle_alpha  112.17171
_cell_angle_beta   105.92550
_cell_angle_gamma  90.00000
_cell_volume       509.63676
_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 0.39775 0.56296 0.79550 1.00000
  K2 K 0.66885 0.94588 0.33770 1.00000
  K3 K 0.79108 0.70134 0.58216 1.00000
  K4 K 0.98228 0.23522 0.96456 1.00000
  K5 K 0.20892 0.29866 0.41784 1.00000
  K6 K 0.33115 0.05412 0.66230 1.00000
  K7 K 0.60225 0.43704 0.20450 1.00000
  K8 K 0.01772 0.76478 0.03544 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.83112 0.32622 0.66224 1.00000
  Bi2 Bi 0.16888 0.67378 0.33776 1.00000
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