K5(CrS3)2

Alexandria ALEX

Alex-ID: agm005673586 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

K5(CrS3)2

Alex-ID

agm005673586

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

770.85

Å³

晶胞参数 a

7.3515

晶胞参数 b

7.3515

晶胞参数 c

16.2137

α 角

79.36

β 角

79.36

γ 角

64.34

组成

元素组成（原子分数）

组成信息

化学式

K5(CrS3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0152

eV/atom

形成能

-1.2971

eV/atom

校正后总能量

-132.7681

原始总能量

-124.8066

电子结构

间接带隙

0.0000

直接带隙

0.0107

费米能级态密度

15.2879

总磁矩

5.9973

μB

其他信息

原型 ID

A2B5C6_4_spg15

分解产物

K4CrS4 KCrS2

计算时间

2023-06-20 23:09:30.266965

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: agm005673586).

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 agm005673586
data_agm005673586
_cell_length_a     7.35145
_cell_length_b     7.35145
_cell_length_c     16.21370
_cell_angle_alpha  79.36321
_cell_angle_beta   79.36321
_cell_angle_gamma  64.34414
_cell_volume       770.85288
_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 0.67568 0.19596 0.99864 1.00000
  K2 K 0.80404 0.32432 0.50136 1.00000
  K3 K 0.32432 0.80404 0.00136 1.00000
  K4 K 0.19596 0.67568 0.49864 1.00000
  K5 K 0.75418 0.92776 0.72384 1.00000
  K6 K 0.07224 0.24582 0.77616 1.00000
  K7 K 0.24582 0.07224 0.27616 1.00000
  K8 K 0.92776 0.75418 0.22384 1.00000
  K9 K 0.38080 0.61920 0.75000 1.00000
  K10 K 0.61920 0.38080 0.25000 1.00000
  Cr1 Cr 0.37877 0.08010 0.56737 1.00000
  Cr2 Cr 0.91990 0.62123 0.93263 1.00000
  Cr3 Cr 0.62123 0.91990 0.43263 1.00000
  Cr4 Cr 0.08010 0.37877 0.06737 1.00000
  S1 S 0.12389 0.00764 0.62472 1.00000
  S2 S 0.99236 0.87611 0.87528 1.00000
  S3 S 0.87611 0.99236 0.37528 1.00000
  S4 S 0.00764 0.12389 0.12472 1.00000
  S5 S 0.40979 0.29526 0.63537 1.00000
  S6 S 0.70474 0.59021 0.86463 1.00000
  S7 S 0.59021 0.70474 0.36463 1.00000
  S8 S 0.29526 0.40979 0.13537 1.00000
  S9 S 0.65869 0.78782 0.56736 1.00000
  S10 S 0.21218 0.34131 0.93264 1.00000
  S11 S 0.34131 0.21218 0.43264 1.00000
  S12 S 0.78782 0.65869 0.06736 1.00000

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