Sc18Fe2CoSb6

Alexandria ALEX

Alex-ID: agm020439296 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

Sc18Fe2CoSb6

Alex-ID

agm020439296

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

592.37

Å³

晶胞参数 a

20.2743

晶胞参数 b

20.2743

晶胞参数 c

3.8864

α 角

90.00

β 角

90.00

γ 角

158.23

组成

元素组成（原子分数）

组成信息

化学式

Sc18Fe2CoSb6

18.00 · 66.7%

2.00 · 7.4%

1.00 · 3.7%

6.00 · 22.2%

能量与稳定性

凸包上方能量

0.0073

eV/atom

形成能

-0.5891

eV/atom

校正后总能量

-178.6560

原始总能量

-178.6560

电子结构

间接带隙

0.0000

直接带隙

0.0027

费米能级态密度

26.5566

总磁矩

0.6668

μB

其他信息

原型 ID

AB2C6D18_18_spg38

分解产物

Sc2Sb Sc12Co5Sb Sc6FeSb2

计算时间

2024-11-09 00:01:59.744129

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: agm020439296).

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 agm020439296
data_agm020439296
_cell_length_a     20.27428
_cell_length_b     20.27428
_cell_length_c     3.88644
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.23444
_cell_volume       592.37086
_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 0.23536 0.23536 0.50000 1.00000
  Sc2 Sc 0.89846 0.56488 0.50000 1.00000
  Sc3 Sc 0.56488 0.89846 0.50000 1.00000
  Sc4 Sc 0.51113 0.25510 0.50000 1.00000
  Sc5 Sc 0.17770 0.58854 0.50000 1.00000
  Sc6 Sc 0.84556 0.92342 0.50000 1.00000
  Sc7 Sc 0.92342 0.84556 0.50000 1.00000
  Sc8 Sc 0.58854 0.17770 0.50000 1.00000
  Sc9 Sc 0.25510 0.51113 0.50000 1.00000
  Sc10 Sc 0.61118 0.61118 0.00000 1.00000
  Sc11 Sc 0.27735 0.94380 0.00000 1.00000
  Sc12 Sc 0.94380 0.27735 0.00000 1.00000
  Sc13 Sc 0.26153 0.13089 0.00000 1.00000
  Sc14 Sc 0.92543 0.46243 0.00000 1.00000
  Sc15 Sc 0.59169 0.79614 0.00000 1.00000
  Sc16 Sc 0.79614 0.59169 0.00000 1.00000
  Sc17 Sc 0.46243 0.92543 0.00000 1.00000
  Sc18 Sc 0.13089 0.26153 0.00000 1.00000
  Fe1 Fe 0.66580 0.33205 0.00000 1.00000
  Fe2 Fe 0.33205 0.66580 0.00000 1.00000
  Co1 Co 0.00099 0.00099 0.00000 1.00000
  Sb1 Sb 0.11041 0.88807 0.50000 1.00000
  Sb2 Sb 0.77721 0.22178 0.50000 1.00000
  Sb3 Sb 0.44570 0.55707 0.50000 1.00000
  Sb4 Sb 0.55707 0.44570 0.50000 1.00000
  Sb5 Sb 0.22178 0.77721 0.50000 1.00000
  Sb6 Sb 0.88807 0.11041 0.50000 1.00000

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