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Sc2Cr15Fe2

Alexandria ALEX

Alex-ID: agm008463588 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Sc2Cr15Fe2
Alex-ID
agm008463588
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
246.00
ų
晶胞参数 a
6.3298
Å
晶胞参数 b
6.3298
Å
晶胞参数 c
6.3298
Å
α 角
81.50
°
β 角
81.50
°
γ 角
81.50
°

组成

元素组成（原子分数）
组成信息
化学式
Sc2Cr15Fe2
Sc
2.00 · 10.5%
Cr
15.00 · 78.9%
Fe
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.2171
eV/atom
形成能
0.1739
eV/atom
校正后总能量
-170.6357
eV
原始总能量
-170.6357
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
20.5734
总磁矩
3.7816
μB

其他信息

原型 ID

A2B2C15_1_spg166

分解产物

Sc3Fe Cr ScFe2

计算时间

2024-06-01 13:02:25.663166

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: agm008463588).

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 agm008463588
data_agm008463588
_cell_length_a     6.32979
_cell_length_b     6.32979
_cell_length_c     6.32979
_cell_angle_alpha  81.49670
_cell_angle_beta   81.49670
_cell_angle_gamma  81.49670
_cell_volume       245.99946
_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 0.34011 0.34011 0.34011 1.00000
  Sc2 Sc 0.65989 0.65989 0.65989 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.68476 0.31524 1.00000
  Cr5 Cr 0.68476 0.31524 0.00000 1.00000
  Cr6 Cr 0.31524 0.00000 0.68476 1.00000
  Cr7 Cr 0.31524 0.68476 0.00000 1.00000
  Cr8 Cr 0.68476 0.00000 0.31524 1.00000
  Cr9 Cr 0.00000 0.31524 0.68476 1.00000
  Cr10 Cr 0.15895 0.66003 0.66003 1.00000
  Cr11 Cr 0.66003 0.66003 0.15895 1.00000
  Cr12 Cr 0.66003 0.15895 0.66003 1.00000
  Cr13 Cr 0.84105 0.33997 0.33997 1.00000
  Cr14 Cr 0.33997 0.33997 0.84105 1.00000
  Cr15 Cr 0.33997 0.84105 0.33997 1.00000
  Fe1 Fe 0.08930 0.08930 0.08930 1.00000
  Fe2 Fe 0.91070 0.91070 0.91070 1.00000
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