Ho20Si12C

Alexandria ALEX

Alex-ID: agm008129098 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

Ho20Si12C

Alex-ID

agm008129098

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

776.89

Å³

晶胞参数 a

6.3461

晶胞参数 b

14.5561

晶胞参数 c

8.4102

α 角

90.00

β 角

90.03

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ho20Si12C

20.00 · 60.6%

12.00 · 36.4%

1.00 · 3.0%

能量与稳定性

凸包上方能量

0.0056

eV/atom

形成能

-0.6931

eV/atom

校正后总能量

-188.7434

原始总能量

-188.7434

电子结构

间接带隙

0.0000

直接带隙

0.0004

费米能级态密度

18.5496

总磁矩

0.0003

μB

其他信息

原型 ID

AB12C20_2_spg10

分解产物

Ho15Si9C Ho5Si3

计算时间

2025-02-04 10:26:10

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: agm008129098).

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 agm008129098
data_agm008129098
_cell_length_a     6.34615
_cell_length_b     14.55610
_cell_length_c     8.41019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.02867
_cell_angle_gamma  90.00000
_cell_volume       776.89288
_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 0.50000 0.33795 0.50000 1.00000
  Ho2 Ho 0.50000 0.82844 0.00000 1.00000
  Ho3 Ho 0.50000 0.17156 0.00000 1.00000
  Ho4 Ho 0.50000 0.66205 0.50000 1.00000
  Ho5 Ho 0.00000 0.16213 0.00000 1.00000
  Ho6 Ho 0.00000 0.67162 0.50000 1.00000
  Ho7 Ho 0.00000 0.32838 0.50000 1.00000
  Ho8 Ho 0.00000 0.83787 0.00000 1.00000
  Ho9 Ho 0.75503 0.50000 0.75722 1.00000
  Ho10 Ho 0.72604 0.00000 0.26457 1.00000
  Ho11 Ho 0.75241 0.37908 0.12112 1.00000
  Ho12 Ho 0.72775 0.88208 0.61825 1.00000
  Ho13 Ho 0.72775 0.11792 0.61825 1.00000
  Ho14 Ho 0.75241 0.62092 0.12112 1.00000
  Ho15 Ho 0.27396 0.00000 0.73543 1.00000
  Ho16 Ho 0.24497 0.50000 0.24278 1.00000
  Ho17 Ho 0.27225 0.11792 0.38175 1.00000
  Ho18 Ho 0.24759 0.62092 0.87888 1.00000
  Ho19 Ho 0.24759 0.37908 0.87888 1.00000
  Ho20 Ho 0.27225 0.88208 0.38175 1.00000
  Si1 Si 0.73544 0.00000 0.89926 1.00000
  Si2 Si 0.76063 0.50000 0.39553 1.00000
  Si3 Si 0.74296 0.19970 0.30090 1.00000
  Si4 Si 0.75398 0.69721 0.80236 1.00000
  Si5 Si 0.75398 0.30279 0.80236 1.00000
  Si6 Si 0.74296 0.80030 0.30090 1.00000
  Si7 Si 0.23937 0.50000 0.60447 1.00000
  Si8 Si 0.26456 0.00000 0.10074 1.00000
  Si9 Si 0.24602 0.30279 0.19764 1.00000
  Si10 Si 0.25704 0.80030 0.69910 1.00000
  Si11 Si 0.25704 0.19970 0.69910 1.00000
  Si12 Si 0.24602 0.69721 0.19764 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000

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