K2CoS15

Alexandria ALEX

Alex-ID: agm018944231 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

K2CoS15

Alex-ID

agm018944231

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

1,099.43

Å³

晶胞参数 a

9.2493

晶胞参数 b

9.2493

晶胞参数 c

13.8083

α 角

74.75

β 角

105.25

γ 角

93.31

组成

元素组成（原子分数）

组成信息

化学式

K2CoS15

4.00 · 11.1%

2.00 · 5.6%

30.00 · 83.3%

能量与稳定性

凸包上方能量

0.0206

eV/atom

形成能

-0.7935

eV/atom

校正后总能量

-171.0470

原始总能量

-151.1431

电子结构

间接带隙

0.1206

直接带隙

0.1206

费米能级态密度

11.5507

总磁矩

2.0107

μB

其他信息

原型 ID

AB2C15_11_spg9

分解产物

KS5 Co3S8 KS12

计算时间

2024-12-25 00:26:29

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: agm018944231).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm018944231
data_agm018944231
_cell_length_a     9.24931
_cell_length_b     9.24931
_cell_length_c     13.80832
_cell_angle_alpha  74.74507
_cell_angle_beta   105.25493
_cell_angle_gamma  93.30948
_cell_volume       1099.43372
_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 0.25389 0.83666 0.15336 1.00000
  K2 K 0.16334 0.74611 0.65336 1.00000
  K3 K 0.92625 0.23933 0.35569 1.00000
  K4 K 0.76067 0.07375 0.85569 1.00000
  Co1 Co 0.83418 0.82692 0.26207 1.00000
  Co2 Co 0.17308 0.16582 0.76207 1.00000
  S1 S 0.61606 0.51019 0.22034 1.00000
  S2 S 0.48981 0.38394 0.72034 1.00000
  S3 S 0.63391 0.53858 0.06839 1.00000
  S4 S 0.46142 0.36609 0.56839 1.00000
  S5 S 0.57268 0.11956 0.35062 1.00000
  S6 S 0.88044 0.42732 0.85062 1.00000
  S7 S 0.63522 0.89866 0.43376 1.00000
  S8 S 0.10134 0.36478 0.93376 1.00000
  S9 S 0.84294 0.86646 0.41913 1.00000
  S10 S 0.13354 0.15706 0.91913 1.00000
  S11 S 0.61463 0.71644 0.24681 1.00000
  S12 S 0.28356 0.38537 0.74681 1.00000
  S13 S 0.84941 0.61747 0.07495 1.00000
  S14 S 0.38253 0.15059 0.57495 1.00000
  S15 S 0.85335 0.82772 0.09529 1.00000
  S16 S 0.17228 0.14665 0.59529 1.00000
  S17 S 0.73564 0.06974 0.17666 1.00000
  S18 S 0.93026 0.26436 0.67666 1.00000
  S19 S 0.53242 0.10223 0.19793 1.00000
  S20 S 0.89777 0.46758 0.69793 1.00000
  S21 S 0.96930 0.61038 0.31684 1.00000
  S22 S 0.38962 0.03070 0.81684 1.00000
  S23 S 0.21077 0.91163 0.41310 1.00000
  S24 S 0.08837 0.78923 0.91310 1.00000
  S25 S 0.10786 0.57195 0.46111 1.00000
  S26 S 0.42805 0.89214 0.96111 1.00000
  S27 S 0.06147 0.96536 0.27054 1.00000
  S28 S 0.03464 0.93853 0.77054 1.00000
  S29 S 0.29989 0.69836 0.44047 1.00000
  S30 S 0.30164 0.70011 0.94047 1.00000

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