导航

HEAS Data Platform · 材料科学计算数据库

K3C2

Alexandria ALEX

Alex-ID: agm005505447 · 空间群: Fdd2 (#43)

基础信息

化学式
K3C2
Alex-ID
agm005505447
元素数
2
位点数
10
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
368.62
ų
晶胞参数 a
9.0572
Å
晶胞参数 b
7.8875
Å
晶胞参数 c
7.7607
Å
α 角
70.73
°
β 角
55.29
°
γ 角
53.98
°

组成

元素组成(原子分数)
组成信息
化学式
K3C2
K
6.00 · 60.0%
C
4.00 · 40.0%

能量与稳定性

凸包上方能量
1.7862
eV/atom
形成能
1.7674
eV/atom
校正后总能量
-25.8345
eV
原始总能量
-25.8345
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0581
eV
费米能级态密度
4.7250
总磁矩
9.9996
μB

其他信息

原型 ID

A2B3_512_spg43

分解产物

KC8 K

计算时间

2023-03-19 17:07:07.053984

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: agm005505447).

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 agm005505447
data_agm005505447
_cell_length_a     9.05720
_cell_length_b     7.88750
_cell_length_c     7.76073
_cell_angle_alpha  70.72710
_cell_angle_beta   55.29047
_cell_angle_gamma  53.98243
_cell_volume       368.62387
_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 0.39059 0.28715 0.69401 1.00000
  K2 K 0.62824 0.69401 0.28715 1.00000
  K3 K 0.96285 0.85941 0.62176 1.00000
  K4 K 0.55599 0.62176 0.85941 1.00000
  K5 K 0.83514 0.16486 0.16486 1.00000
  K6 K 0.08514 0.41486 0.41486 1.00000
  C1 C 0.37916 0.54335 0.31062 1.00000
  C2 C 0.76688 0.31062 0.54335 1.00000
  C3 C 0.70665 0.87084 0.48312 1.00000
  C4 C 0.93938 0.48312 0.87084 1.00000
获取直接链接