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Sc10(GeSb)3

Alexandria ALEX

Alex-ID: agm005668063 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
Sc10(GeSb)3
Alex-ID
agm005668063
元素数
3
位点数
16
空间群
P-62m (#189)
晶系
hexagonal
体积
345.87
ų
晶胞参数 a
5.9181
Å
晶胞参数 b
8.2148
Å
晶胞参数 c
8.2148
Å
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
Sc10(GeSb)3
Sc
10.00 · 62.5%
Ge
3.00 · 18.8%
Sb
3.00 · 18.8%

能量与稳定性

凸包上方能量
0.0151
eV/atom
形成能
-0.8382
eV/atom
校正后总能量
-102.9461
eV
原始总能量
-102.9461
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.7611
总磁矩
-0.0004
μB

其他信息

原型 ID

A3B3C10_0_spg189

分解产物

Sc5Sb3 Sc5Ge3

计算时间

2023-06-19 15:12:33.620812

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: agm005668063).

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 agm005668063
data_agm005668063
_cell_length_a     5.91814
_cell_length_b     8.21483
_cell_length_c     8.21483
_cell_angle_alpha  119.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.86971
_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 0.24086 0.66667 0.33333 1.00000
  Sc2 Sc 0.24086 0.33333 0.66667 1.00000
  Sc3 Sc 0.75914 0.33333 0.66667 1.00000
  Sc4 Sc 0.75914 0.66667 0.33333 1.00000
  Sc5 Sc 0.50000 1.00000 0.75984 1.00000
  Sc6 Sc 0.50000 0.75984 1.00000 1.00000
  Sc7 Sc 0.50000 0.24016 0.24016 1.00000
  Sc8 Sc 0.00000 0.00000 0.24240 1.00000
  Sc9 Sc 0.00000 0.24240 0.00000 1.00000
  Sc10 Sc 0.00000 0.75760 0.75760 1.00000
  Ge1 Ge 0.00000 0.00000 0.61191 1.00000
  Ge2 Ge 0.00000 0.61191 0.00000 1.00000
  Ge3 Ge 0.00000 0.38809 0.38809 1.00000
  Sb1 Sb 0.50000 1.00000 0.39492 1.00000
  Sb2 Sb 0.50000 0.39492 1.00000 1.00000
  Sb3 Sb 0.50000 0.60508 0.60508 1.00000
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