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KCuS2

Alexandria ALEX

Alex-ID: agm005682828 · 空间群: P2_1/c (#14)

基础信息

化学式
KCuS2
Alex-ID
agm005682828
元素数
3
位点数
16
空间群
P2_1/c (#14)
晶系
monoclinic
体积
413.37
ų
晶胞参数 a
5.1847
Å
晶胞参数 b
6.1209
Å
晶胞参数 c
13.0270
Å
α 角
90.89
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KCuS2
K
4.00 · 25.0%
Cu
4.00 · 25.0%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1030
eV/atom
形成能
-0.8207
eV/atom
校正后总能量
-67.1996
eV
原始总能量
-61.8919
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0506
eV
费米能级态密度
11.8385
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_8453_spg58

分解产物

K(CuS)2 K2S3 KS3

计算时间

2023-07-13 16:33:36.562576

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: agm005682828).

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 agm005682828
data_agm005682828
_cell_length_a     5.18473
_cell_length_b     6.12093
_cell_length_c     13.02702
_cell_angle_alpha  90.89227
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       413.36704
_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 0.91446 0.49944 0.22336 1.00000
  K2 K 0.08554 0.50056 0.77664 1.00000
  K3 K 0.41446 0.00056 0.27664 1.00000
  K4 K 0.58554 0.99944 0.72336 1.00000
  Cu1 Cu 0.61507 0.67829 0.49286 1.00000
  Cu2 Cu 0.38493 0.32171 0.50714 1.00000
  Cu3 Cu 0.11507 0.82171 0.00714 1.00000
  Cu4 Cu 0.88493 0.17829 0.99286 1.00000
  S1 S 0.07488 0.00399 0.86049 1.00000
  S2 S 0.92512 0.99601 0.13951 1.00000
  S3 S 0.57488 0.49601 0.63951 1.00000
  S4 S 0.42512 0.50399 0.36049 1.00000
  S5 S 0.31699 0.50779 0.02890 1.00000
  S6 S 0.68301 0.49221 0.97110 1.00000
  S7 S 0.81699 0.99221 0.47110 1.00000
  S8 S 0.18301 0.00779 0.52890 1.00000
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