Sc3SiC

Alexandria ALEX

Alex-ID: agm003052182 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Sc3SiC

Alex-ID

agm003052182

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

352.20

Å³

晶胞参数 a

23.8619

晶胞参数 b

5.6880

晶胞参数 c

9.0651

α 角

90.00

β 角

163.37

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sc3SiC

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.1341

eV/atom

形成能

-0.5519

eV/atom

校正后总能量

-145.6032

原始总能量

-145.6032

电子结构

间接带隙

0.0000

直接带隙

0.0004

费米能级态密度

17.3048

总磁矩

0.3563

μB

其他信息

原型 ID

ABC3_1198_spg14

分解产物

Sc3SiC

计算时间

2016-04-01 03:56:57

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: agm003052182).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003052182
data_agm003052182
_cell_length_a     23.86193
_cell_length_b     5.68795
_cell_length_c     9.06509
_cell_angle_alpha  90.00000
_cell_angle_beta   163.36582
_cell_angle_gamma  90.00000
_cell_volume       352.20439
_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 0.28621 0.92926 0.92586 1.00000
  Sc2 Sc 0.71379 0.07074 0.07414 1.00000
  Sc3 Sc 0.21379 0.42926 0.57414 1.00000
  Sc4 Sc 0.78621 0.57074 0.42586 1.00000
  Sc5 Sc 0.36142 0.40838 0.27261 1.00000
  Sc6 Sc 0.63858 0.59162 0.72739 1.00000
  Sc7 Sc 0.13858 0.90838 0.22739 1.00000
  Sc8 Sc 0.86142 0.09162 0.77261 1.00000
  Sc9 Sc 0.39191 0.87575 0.54628 1.00000
  Sc10 Sc 0.60809 0.12425 0.45372 1.00000
  Sc11 Sc 0.10809 0.37575 0.95372 1.00000
  Sc12 Sc 0.89191 0.62425 0.04628 1.00000
  Si1 Si 0.02427 0.15351 0.46009 1.00000
  Si2 Si 0.97573 0.84649 0.53991 1.00000
  Si3 Si 0.47573 0.65351 0.03991 1.00000
  Si4 Si 0.52427 0.34649 0.96009 1.00000
  C1 C 0.52323 0.75227 0.65539 1.00000
  C2 C 0.47677 0.24773 0.34461 1.00000
  C3 C 0.97677 0.25227 0.84461 1.00000
  C4 C 0.02323 0.74773 0.15539 1.00000

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