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K5CuS3

Alexandria ALEX

Alex-ID: agm003563784 · 空间群: C2/m (#12)

基础信息

化学式
K5CuS3
Alex-ID
agm003563784
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
667.20
ų
晶胞参数 a
7.9080
Å
晶胞参数 b
7.9080
Å
晶胞参数 c
11.0584
Å
α 角
85.54
°
β 角
85.54
°
γ 角
75.82
°

组成

元素组成(原子分数)
组成信息
化学式
K5CuS3
K
10.00 · 55.6%
Cu
2.00 · 11.1%
S
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.1563
eV/atom
形成能
-1.0367
eV/atom
校正后总能量
-62.7678
eV
原始总能量
-58.7870
eV

电子结构

间接带隙
1.2686
eV
直接带隙
1.2802
eV
费米能级态密度
-0.0060
总磁矩
0.2617
μB

其他信息

原型 ID

AB3C5_310_spg12

分解产物

K3CuS2 K2S

计算时间

2022-03-25 09:31:59.595105

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: agm003563784).

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 agm003563784
data_agm003563784
_cell_length_a     7.90798
_cell_length_b     7.90798
_cell_length_c     11.05844
_cell_angle_alpha  85.53734
_cell_angle_beta   85.53734
_cell_angle_gamma  75.81695
_cell_volume       667.20415
_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 0.97262 0.33491 0.29838 1.00000
  K2 K 0.30943 0.69057 0.00000 1.00000
  K3 K 0.77729 0.77729 0.09389 1.00000
  K4 K 0.43291 0.43291 0.37228 1.00000
  K5 K 0.56709 0.56709 0.62772 1.00000
  K6 K 0.22271 0.22271 0.90611 1.00000
  K7 K 0.33491 0.97262 0.29838 1.00000
  K8 K 0.69057 0.30943 0.00000 1.00000
  K9 K 0.02738 0.66509 0.70162 1.00000
  K10 K 0.66509 0.02738 0.70162 1.00000
  Cu1 Cu 0.15479 0.15479 0.57433 1.00000
  Cu2 Cu 0.84521 0.84521 0.42567 1.00000
  S1 S 0.67058 0.67058 0.85517 1.00000
  S2 S 0.68583 0.68583 0.36754 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
  S4 S 0.00000 0.00000 0.50000 1.00000
  S5 S 0.32942 0.32942 0.14483 1.00000
  S6 S 0.31417 0.31417 0.63246 1.00000
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