Ho8SiS6

Alexandria ALEX

Alex-ID: agm006012012 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

Ho8SiS6

Alex-ID

agm006012012

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

338.68

Å³

晶胞参数 a

3.9054

晶胞参数 b

10.0069

晶胞参数 c

10.0069

α 角

120.00

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

Ho8SiS6

8.00 · 53.3%

1.00 · 6.7%

6.00 · 40.0%

能量与稳定性

凸包上方能量

0.2576

eV/atom

形成能

-1.7275

eV/atom

校正后总能量

-92.7279

原始总能量

-88.7471

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.5964

总磁矩

0.0000

μB

其他信息

原型 ID

AB6C8_81_spg147

分解产物

Ho4SiS3 Ho6S5 Ho

计算时间

2023-08-31 13:21:40.621986

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: agm006012012).

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 agm006012012
data_agm006012012
_cell_length_a     3.90537
_cell_length_b     10.00694
_cell_length_c     10.00694
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.68437
_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
  Ho1 Ho 0.74521 0.96771 0.28951 1.00000
  Ho2 Ho 0.74521 0.71049 0.67820 1.00000
  Ho3 Ho 0.74521 0.32180 0.03229 1.00000
  Ho4 Ho 0.25479 0.03229 0.71049 1.00000
  Ho5 Ho 0.25479 0.28951 0.32180 1.00000
  Ho6 Ho 0.25479 0.67820 0.96771 1.00000
  Ho7 Ho 0.74789 0.33333 0.66667 1.00000
  Ho8 Ho 0.25211 0.66667 0.33333 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  S1 S 0.75077 0.65156 0.13342 1.00000
  S2 S 0.75077 0.86658 0.51814 1.00000
  S3 S 0.75077 0.48186 0.34844 1.00000
  S4 S 0.24923 0.34844 0.86658 1.00000
  S5 S 0.24923 0.13342 0.48186 1.00000
  S6 S 0.24923 0.51814 0.65156 1.00000

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