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K2In5Bi2

Alexandria ALEX

Alex-ID: agm009689084 · 空间群: P2_1/c (#14)

基础信息

化学式
K2In5Bi2
Alex-ID
agm009689084
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
618.53
ų
晶胞参数 a
7.1422
Å
晶胞参数 b
8.6393
Å
晶胞参数 c
11.7292
Å
α 角
90.02
°
β 角
90.01
°
γ 角
121.28
°

组成

元素组成(原子分数)
组成信息
化学式
K2In5Bi2
K
4.00 · 22.2%
In
10.00 · 55.6%
Bi
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1079
eV/atom
形成能
-0.0792
eV/atom
校正后总能量
-49.0543
eV
原始总能量
-49.0543
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
7.0809
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_567_spg64

分解产物

KInBi In

计算时间

2024-03-17 08:20:01.838427

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: agm009689084).

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 agm009689084
data_agm009689084
_cell_length_a     7.14222
_cell_length_b     8.63932
_cell_length_c     11.72921
_cell_angle_alpha  90.02085
_cell_angle_beta   90.01136
_cell_angle_gamma  121.28107
_cell_volume       618.52892
_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 0.10687 0.09327 0.67693 1.00000
  K2 K 0.89313 0.90673 0.32307 1.00000
  K3 K 0.39297 0.40661 0.17692 1.00000
  K4 K 0.60703 0.59339 0.82308 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.47744 0.15570 0.93875 1.00000
  In4 In 0.01022 0.66422 0.09683 1.00000
  In5 In 0.51018 0.16420 0.40315 1.00000
  In6 In 0.97741 0.65566 0.56135 1.00000
  In7 In 0.52256 0.84430 0.06125 1.00000
  In8 In 0.98978 0.33578 0.90317 1.00000
  In9 In 0.48982 0.83580 0.59685 1.00000
  In10 In 0.02259 0.34434 0.43865 1.00000
  Bi1 Bi 0.20418 0.75334 0.83496 1.00000
  Bi2 Bi 0.70402 0.25321 0.66503 1.00000
  Bi3 Bi 0.79582 0.24666 0.16504 1.00000
  Bi4 Bi 0.29598 0.74679 0.33497 1.00000
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