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Sc4FeSb

Alexandria ALEX

Alex-ID: agm005809123 · 空间群: C2/c (#15)

基础信息

化学式
Sc4FeSb
Alex-ID
agm005809123
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
264.28
ų
晶胞参数 a
5.5903
Å
晶胞参数 b
7.4426
Å
晶胞参数 c
7.4426
Å
α 角
112.42
°
β 角
102.34
°
γ 角
102.34
°

组成

元素组成(原子分数)
组成信息
化学式
Sc4FeSb
Sc
8.00 · 66.7%
Fe
2.00 · 16.7%
Sb
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0239
eV/atom
形成能
-0.4474
eV/atom
校正后总能量
-81.1910
eV
原始总能量
-81.1910
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0316
eV
费米能级态密度
11.9075
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC4_180_spg2

分解产物

Sc3Fe Sc6FeSb2 ScFe2

计算时间

2023-07-31 05:52:31.037598

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: agm005809123).

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 agm005809123
data_agm005809123
_cell_length_a     5.59034
_cell_length_b     7.44259
_cell_length_c     7.44259
_cell_angle_alpha  112.41516
_cell_angle_beta   102.34334
_cell_angle_gamma  102.34332
_cell_volume       264.27608
_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 0.85419 0.65288 0.79577 1.00000
  Sc2 Sc 0.06225 0.94486 0.27039 1.00000
  Sc3 Sc 0.64581 0.20423 0.34712 1.00000
  Sc4 Sc 0.43775 0.72961 0.05514 1.00000
  Sc5 Sc 0.56225 0.27039 0.94486 1.00000
  Sc6 Sc 0.35419 0.79577 0.65288 1.00000
  Sc7 Sc 0.93775 0.05514 0.72961 1.00000
  Sc8 Sc 0.14581 0.34712 0.20423 1.00000
  Fe1 Fe 0.25000 0.99997 0.00003 1.00000
  Fe2 Fe 0.75000 0.00003 0.99997 1.00000
  Sb1 Sb 0.75000 0.62946 0.37054 1.00000
  Sb2 Sb 0.25000 0.37054 0.62946 1.00000
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