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Sc5Fe6Sn11

Alexandria ALEX

Alex-ID: agm008604841 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Sc5Fe6Sn11
Alex-ID
agm008604841
元素数
3
位点数
22
空间群
Cmmm (#65)
晶系
orthorhombic
体积
441.42
ų
晶胞参数 a
10.3090
Å
晶胞参数 b
10.3090
Å
晶胞参数 c
4.1681
Å
α 角
90.00
°
β 角
90.00
°
γ 角
85.21
°

组成

元素组成（原子分数）
组成信息
化学式
Sc5Fe6Sn11
Sc
5.00 · 22.7%
Fe
6.00 · 27.3%
Sn
11.00 · 50.0%

能量与稳定性

凸包上方能量
0.1712
eV/atom
形成能
-0.1504
eV/atom
校正后总能量
-129.7730
eV
原始总能量
-129.7730
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0171
eV
费米能级态密度
14.9898
总磁矩
4.4476
μB

其他信息

原型 ID

A5B6C11_2_spg65

分解产物

FeSn Fe ScSn2

计算时间

2024-04-10 17:22:33.470270

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: agm008604841).

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 agm008604841
data_agm008604841
_cell_length_a     10.30900
_cell_length_b     10.30900
_cell_length_c     4.16809
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  85.21241
_cell_volume       441.42075
_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 0.29833 0.03666 0.00000 1.00000
  Sc2 Sc 0.03666 0.29833 0.00000 1.00000
  Sc3 Sc 0.96334 0.70167 0.00000 1.00000
  Sc4 Sc 0.70167 0.96334 0.00000 1.00000
  Sc5 Sc 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.90753 0.90753 0.50000 1.00000
  Fe2 Fe 0.73481 0.56775 0.00000 1.00000
  Fe3 Fe 0.26519 0.43225 0.00000 1.00000
  Fe4 Fe 0.09247 0.09247 0.50000 1.00000
  Fe5 Fe 0.56775 0.73481 0.00000 1.00000
  Fe6 Fe 0.43225 0.26519 0.00000 1.00000
  Sn1 Sn 0.66802 0.33198 0.00000 1.00000
  Sn2 Sn 0.33198 0.66802 0.00000 1.00000
  Sn3 Sn 0.73864 0.73864 0.50000 1.00000
  Sn4 Sn 0.46609 0.86025 0.50000 1.00000
  Sn5 Sn 0.83844 0.16156 0.50000 1.00000
  Sn6 Sn 0.16156 0.83844 0.50000 1.00000
  Sn7 Sn 0.53391 0.13975 0.50000 1.00000
  Sn8 Sn 0.26136 0.26136 0.50000 1.00000
  Sn9 Sn 0.13975 0.53391 0.50000 1.00000
  Sn10 Sn 0.00000 0.00000 0.00000 1.00000
  Sn11 Sn 0.86025 0.46609 0.50000 1.00000
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