导航

HEAS Data Platform · 材料科学计算数据库

Yb8Si11

Alexandria ALEX

Alex-ID: agm005277216 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式
Yb8Si11
Alex-ID
agm005277216
元素数
2
位点数
19
空间群
Imm2 (#44)
晶系
orthorhombic
体积
395.84
ų
晶胞参数 a
12.7844
Å
晶胞参数 b
12.7844
Å
晶胞参数 c
12.7844
Å
α 角
160.71
°
β 角
144.95
°
γ 角
40.31
°

组成

元素组成（原子分数）
组成信息
化学式
Yb8Si11
Yb
8.00 · 42.1%
Si
11.00 · 57.9%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5836
eV/atom
校正后总能量
-82.9495
eV
原始总能量
-82.9495
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
101.2398
总磁矩
1.2905
μB

其他信息

原型 ID

A8B11_3_spg44

分解产物

Yb8Si11

计算时间

2024-10-09 07:01:18

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: agm005277216).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005277216
data_agm005277216
_cell_length_a     12.78437
_cell_length_b     12.78437
_cell_length_c     12.78437
_cell_angle_alpha  160.70775
_cell_angle_beta   144.95407
_cell_angle_gamma  40.31157
_cell_volume       395.84268
_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
  Yb1 Yb 0.42790 0.42790 0.00000 1.00000
  Yb2 Yb 0.92387 0.42387 0.50000 1.00000
  Yb3 Yb 0.70031 0.70031 1.00000 1.00000
  Yb4 Yb 0.19680 0.69680 0.50000 1.00000
  Yb5 Yb 0.54453 0.29467 0.24985 1.00000
  Yb6 Yb 0.04482 0.29467 0.75015 1.00000
  Yb7 Yb 0.81298 0.56872 0.24427 1.00000
  Yb8 Yb 0.32445 0.56872 0.75573 1.00000
  Si1 Si 0.10193 0.10193 1.00000 1.00000
  Si2 Si 0.13654 0.88447 0.25207 1.00000
  Si3 Si 0.41234 0.16802 0.24433 1.00000
  Si4 Si 0.92369 0.16802 0.75567 1.00000
  Si5 Si 0.82638 0.82638 0.00000 1.00000
  Si6 Si 0.63241 0.88447 0.74793 1.00000
  Si7 Si 0.61302 0.11302 0.50000 1.00000
  Si8 Si 0.78221 0.98344 0.79876 1.00000
  Si9 Si 0.51527 0.01527 0.50000 1.00000
  Si10 Si 0.18468 0.98344 0.20124 1.00000
  Si11 Si 0.32421 0.82421 0.50000 1.00000
获取直接链接