Sc2Fe3Si5

Alexandria ALEX

Alex-ID: agm005608342 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Sc2Fe3Si5

Alex-ID

agm005608342

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

275.34

Å³

晶胞参数 a

5.2204

晶胞参数 b

7.8232

晶胞参数 c

7.8232

α 角

70.83

β 角

70.51

γ 角

70.51

组成

元素组成（原子分数）

组成信息

化学式

Sc2Fe3Si5

4.00 · 20.0%

6.00 · 30.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.0218

eV/atom

形成能

-0.6707

eV/atom

校正后总能量

-143.7455

原始总能量

-143.7455

电子结构

间接带隙

0.0369

直接带隙

0.0404

费米能级态密度

11.1937

总磁矩

0.0006

μB

其他信息

原型 ID

A2B3C5_1_spg72

分解产物

Sc2Fe3Si5

计算时间

2023-06-25 10:00:28.076141

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: agm005608342).

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 agm005608342
data_agm005608342
_cell_length_a     5.22044
_cell_length_b     7.82321
_cell_length_c     7.82321
_cell_angle_alpha  70.83494
_cell_angle_beta   70.50949
_cell_angle_gamma  70.50949
_cell_volume       275.34434
_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 0.14430 0.58541 0.12599 1.00000
  Sc2 Sc 0.64430 0.12599 0.58541 1.00000
  Sc3 Sc 0.85570 0.41459 0.87401 1.00000
  Sc4 Sc 0.35570 0.87401 0.41459 1.00000
  Fe1 Fe 0.35219 0.56127 0.73435 1.00000
  Fe2 Fe 0.85219 0.73435 0.56127 1.00000
  Fe3 Fe 0.64781 0.43873 0.26565 1.00000
  Fe4 Fe 0.14781 0.26565 0.43873 1.00000
  Fe5 Fe 0.25000 0.00000 0.00000 1.00000
  Fe6 Fe 0.75000 0.00000 0.00000 1.00000
  Si1 Si 0.41199 0.26676 0.90925 1.00000
  Si2 Si 0.91199 0.90925 0.26676 1.00000
  Si3 Si 0.58801 0.73324 0.09075 1.00000
  Si4 Si 0.08801 0.09075 0.73324 1.00000
  Si5 Si 0.45592 0.79408 0.79408 1.00000
  Si6 Si 0.54408 0.20592 0.20592 1.00000
  Si7 Si 0.75000 0.50000 0.50000 1.00000
  Si8 Si 0.25000 0.50000 0.50000 1.00000
  Si9 Si 0.04408 0.20592 0.20592 1.00000
  Si10 Si 0.95592 0.79408 0.79408 1.00000

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