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Sc8Cu2Sb

Alexandria ALEX

Alex-ID: agm003535441 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Sc8Cu2Sb
Alex-ID
agm003535441
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
244.66
ų
晶胞参数 a
4.9202
Å
晶胞参数 b
7.5190
Å
晶胞参数 c
7.5190
Å
α 角
113.77
°
β 角
98.68
°
γ 角
98.68
°

组成

元素组成（原子分数）
组成信息
化学式
Sc8Cu2Sb
Sc
8.00 · 72.7%
Cu
2.00 · 18.2%
Sb
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.1397
eV/atom
形成能
-0.1738
eV/atom
校正后总能量
-65.0064
eV
原始总能量
-65.0064
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
16.0893
总磁矩
2.7516
μB

其他信息

原型 ID

AB2C8_281_spg12

分解产物

Sc2Cu Sc2Sb Sc

计算时间

2022-03-17 14:06:36.795369

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: agm003535441).

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 agm003535441
data_agm003535441
_cell_length_a     4.92016
_cell_length_b     7.51897
_cell_length_c     7.51897
_cell_angle_alpha  113.76796
_cell_angle_beta   98.68229
_cell_angle_gamma  98.68229
_cell_volume       244.65789
_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 0.90640 0.92124 0.67221 1.00000
  Sc2 Sc 0.90640 0.67221 0.92124 1.00000
  Sc3 Sc 0.30357 0.60555 0.60555 1.00000
  Sc4 Sc 0.50000 0.75674 0.24326 1.00000
  Sc5 Sc 0.50000 0.24326 0.75674 1.00000
  Sc6 Sc 0.69643 0.39445 0.39445 1.00000
  Sc7 Sc 0.09360 0.32779 0.07876 1.00000
  Sc8 Sc 0.09360 0.07876 0.32779 1.00000
  Cu1 Cu 0.00000 0.30970 0.69030 1.00000
  Cu2 Cu 0.00000 0.69030 0.30970 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
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