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K5C4

Alexandria ALEX

Alex-ID: agm005503410 · 空间群: I4/mmm (#139)

基础信息

化学式
K5C4
Alex-ID
agm005503410
元素数
2
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
386.01
ų
晶胞参数 a
8.0205
Å
晶胞参数 b
8.0205
Å
晶胞参数 c
8.0205
Å
α 角
115.38
°
β 角
115.38
°
γ 角
98.21
°

组成

元素组成(原子分数)
组成信息
化学式
K5C4
K
5.00 · 55.6%
C
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.6034
eV/atom
形成能
0.5826
eV/atom
校正后总能量
-37.1633
eV
原始总能量
-37.1633
eV

电子结构

间接带隙
0.2773
eV
直接带隙
0.4501
eV
费米能级态密度
0.7152
总磁矩
1.0400
μB

其他信息

原型 ID

A4B5_106_spg139

分解产物

KC8 K

计算时间

2023-03-19 12:56:40.651166

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: agm005503410).

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 agm005503410
data_agm005503410
_cell_length_a     8.02051
_cell_length_b     8.02051
_cell_length_c     8.02051
_cell_angle_alpha  115.37914
_cell_angle_beta   115.37914
_cell_angle_gamma  98.20918
_cell_volume       386.01166
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.70799 0.29201 0.00000 1.00000
  K3 K 0.29201 0.70799 0.00000 1.00000
  K4 K 0.29201 0.29201 0.58401 1.00000
  K5 K 0.70799 0.70799 0.41599 1.00000
  C1 C 0.57404 0.00000 0.57404 1.00000
  C2 C 0.42596 0.00000 0.42596 1.00000
  C3 C 0.00000 0.42596 0.42596 1.00000
  C4 C 0.00000 0.57404 0.57404 1.00000
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