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Sc3Cu8Si3

Alexandria ALEX

Alex-ID: agm008656013 · 空间群: C2/m (#12)

基础信息

化学式
Sc3Cu8Si3
Alex-ID
agm008656013
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
202.50
ų
晶胞参数 a
7.4240
Å
晶胞参数 b
7.4240
Å
晶胞参数 c
8.2675
Å
α 角
58.91
°
β 角
58.91
°
γ 角
31.79
°

组成

元素组成(原子分数)
组成信息
化学式
Sc3Cu8Si3
Sc
3.00 · 21.4%
Cu
8.00 · 57.1%
Si
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.0854
eV/atom
形成能
-0.3330
eV/atom
校正后总能量
-73.2054
eV
原始总能量
-73.2054
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
5.2393
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_19_spg12

分解产物

ScCuSi Cu

计算时间

2024-04-24 01:55:15.208139

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: agm008656013).

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 agm008656013
data_agm008656013
_cell_length_a     7.42397
_cell_length_b     7.42397
_cell_length_c     8.26750
_cell_angle_alpha  58.91275
_cell_angle_beta   58.91275
_cell_angle_gamma  31.78693
_cell_volume       202.50335
_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 0.29610 0.29610 0.70335 1.00000
  Sc2 Sc 0.70390 0.70390 0.29665 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.12430 0.12430 0.16739 1.00000
  Cu2 Cu 0.87570 0.87570 0.83261 1.00000
  Cu3 Cu 0.85747 0.85747 0.42179 1.00000
  Cu4 Cu 0.14253 0.14253 0.57821 1.00000
  Cu5 Cu 0.50328 0.50328 0.67412 1.00000
  Cu6 Cu 0.49672 0.49672 0.32588 1.00000
  Cu7 Cu 0.33267 0.33267 0.01529 1.00000
  Cu8 Cu 0.66733 0.66733 0.98471 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.65746 0.65746 0.71368 1.00000
  Si3 Si 0.34254 0.34254 0.28632 1.00000
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