K5(HfS3)2

Alexandria ALEX

Alex-ID: agm005673570 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

K5(HfS3)2

Alex-ID

agm005673570

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

876.97

Å³

晶胞参数 a

7.6742

晶胞参数 b

7.6742

晶胞参数 c

16.8764

α 角

79.99

β 角

79.99

γ 角

64.36

组成

元素组成（原子分数）

组成信息

化学式

K5(HfS3)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

0.0407

eV/atom

形成能

-1.6911

eV/atom

校正后总能量

-144.3327

原始总能量

-136.3711

电子结构

间接带隙

0.6771

直接带隙

0.6855

费米能级态密度

-0.4511

总磁矩

2.0021

μB

其他信息

原型 ID

A2B5C6_3_spg15

分解产物

K2HfS3 HfS K4HfS4

计算时间

2023-06-20 23:52:45.399013

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: agm005673570).

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 agm005673570
data_agm005673570
_cell_length_a     7.67425
_cell_length_b     7.67425
_cell_length_c     16.87641
_cell_angle_alpha  79.99055
_cell_angle_beta   79.99054
_cell_angle_gamma  64.36226
_cell_volume       876.96863
_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 0.68999 0.21289 0.00065 1.00000
  K2 K 0.78711 0.31001 0.49935 1.00000
  K3 K 0.31001 0.78711 0.99935 1.00000
  K4 K 0.21289 0.68999 0.50065 1.00000
  K5 K 0.72183 0.96449 0.72658 1.00000
  K6 K 0.03551 0.27817 0.77342 1.00000
  K7 K 0.27817 0.03551 0.27342 1.00000
  K8 K 0.96449 0.72183 0.22658 1.00000
  K9 K 0.34399 0.65601 0.75000 1.00000
  K10 K 0.65601 0.34399 0.25000 1.00000
  Hf1 Hf 0.34694 0.10543 0.57333 1.00000
  Hf2 Hf 0.89457 0.65306 0.92667 1.00000
  Hf3 Hf 0.65306 0.89457 0.42667 1.00000
  Hf4 Hf 0.10543 0.34694 0.07333 1.00000
  S1 S 0.07697 0.03198 0.62756 1.00000
  S2 S 0.96802 0.92303 0.87244 1.00000
  S3 S 0.92303 0.96802 0.37244 1.00000
  S4 S 0.03198 0.07697 0.12756 1.00000
  S5 S 0.38023 0.33309 0.64284 1.00000
  S6 S 0.66691 0.61977 0.85716 1.00000
  S7 S 0.61977 0.66691 0.35716 1.00000
  S8 S 0.33309 0.38023 0.14284 1.00000
  S9 S 0.64384 0.79677 0.57405 1.00000
  S10 S 0.20323 0.35616 0.92595 1.00000
  S11 S 0.35616 0.20323 0.42595 1.00000
  S12 S 0.79677 0.64384 0.07405 1.00000

获取直接链接