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Sc10SiSb6

Alexandria ALEX

Alex-ID: agm022758366 · 空间群: P-31m (#162)

基础信息

化学式
Sc10SiSb6
Alex-ID
agm022758366
元素数
3
位点数
17
空间群
P-31m (#162)
晶系
trigonal
体积
380.35
ų
晶胞参数 a
8.5589
Å
晶胞参数 b
8.5589
Å
晶胞参数 c
5.9953
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sc10SiSb6
Sc
10.00 · 58.8%
Si
1.00 · 5.9%
Sb
6.00 · 35.3%

能量与稳定性

凸包上方能量
0.0182
eV/atom
形成能
-0.8621
eV/atom
校正后总能量
-108.1290
eV
原始总能量
-108.1290
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
19.5530
总磁矩
0.0001
μB

其他信息

原型 ID

AB6C10_23_spg162

分解产物

Sc5Sb3 Sc5(SiSb)2 ScSb

计算时间

2024-11-27 18:37:19.566140

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: agm022758366).

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 agm022758366
data_agm022758366
_cell_length_a     8.55891
_cell_length_b     8.55891
_cell_length_c     5.99532
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       380.34646
_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
  Sc1 Sc 0.00000 0.74655 0.74903 1.00000
  Sc2 Sc 0.74655 0.00000 0.74903 1.00000
  Sc3 Sc 0.25345 0.25345 0.74903 1.00000
  Sc4 Sc 0.00000 0.25345 0.25097 1.00000
  Sc5 Sc 0.25345 0.00000 0.25097 1.00000
  Sc6 Sc 0.74655 0.74655 0.25097 1.00000
  Sc7 Sc 0.66667 0.33333 0.50000 1.00000
  Sc8 Sc 0.33333 0.66667 0.50000 1.00000
  Sc9 Sc 0.33333 0.66667 0.00000 1.00000
  Sc10 Sc 0.66667 0.33333 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.39024 0.74980 1.00000
  Sb2 Sb 0.39024 0.00000 0.74980 1.00000
  Sb3 Sb 0.60976 0.60976 0.74980 1.00000
  Sb4 Sb 0.00000 0.60976 0.25020 1.00000
  Sb5 Sb 0.60976 0.00000 0.25020 1.00000
  Sb6 Sb 0.39024 0.39024 0.25020 1.00000
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