Sc4Co7Si9

Alexandria ALEX

Alex-ID: agm008596290 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Sc4Co7Si9

Alex-ID

agm008596290

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

274.76

Å³

晶胞参数 a

7.7010

晶胞参数 b

7.7010

晶胞参数 c

5.2454

α 角

71.94

β 角

71.94

γ 角

95.49

组成

元素组成（原子分数）

组成信息

化学式

Sc4Co7Si9

4.00 · 20.0%

7.00 · 35.0%

9.00 · 45.0%

能量与稳定性

凸包上方能量

0.0538

eV/atom

形成能

-0.7062

eV/atom

校正后总能量

-138.1243

原始总能量

-138.1243

电子结构

间接带隙

0.0000

直接带隙

0.0321

费米能级态密度

9.0725

总磁矩

0.8291

μB

其他信息

原型 ID

A4B7C9_4_spg5

分解产物

Sc(CoSi)2 Sc2Co3Si5

计算时间

2024-04-10 18:32:42.107594

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: agm008596290).

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 agm008596290
data_agm008596290
_cell_length_a     7.70100
_cell_length_b     7.70100
_cell_length_c     5.24539
_cell_angle_alpha  71.93673
_cell_angle_beta   71.93673
_cell_angle_gamma  95.49341
_cell_volume       274.76419
_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 0.09269 0.36902 0.51767 1.00000
  Sc2 Sc 0.90968 0.63062 0.98885 1.00000
  Sc3 Sc 0.63098 0.90731 0.48233 1.00000
  Sc4 Sc 0.36938 0.09032 0.01115 1.00000
  Co1 Co 0.03888 0.76657 0.37819 1.00000
  Co2 Co 0.95827 0.24064 0.12117 1.00000
  Co3 Co 0.23343 0.96112 0.62181 1.00000
  Co4 Co 0.75936 0.04173 0.87883 1.00000
  Co5 Co 0.49797 0.50203 0.50000 1.00000
  Co6 Co 0.51141 0.48859 0.00000 1.00000
  Co7 Co 0.28287 0.71713 0.00000 1.00000
  Si1 Si 0.76666 0.57463 0.57921 1.00000
  Si2 Si 0.23692 0.43805 0.92441 1.00000
  Si3 Si 0.42537 0.23334 0.42079 1.00000
  Si4 Si 0.56195 0.76308 0.07559 1.00000
  Si5 Si 0.01204 0.98796 0.00000 1.00000
  Si6 Si 0.98581 0.01419 0.50000 1.00000
  Si7 Si 0.71155 0.28845 0.00000 1.00000
  Si8 Si 0.72650 0.27350 0.50000 1.00000
  Si9 Si 0.28848 0.71152 0.50000 1.00000

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