Sc(Fe3Ge2)2

Alexandria ALEX

Alex-ID: agm003661250 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式

Sc(Fe3Ge2)2

Alex-ID

agm003661250

元素数

位点数

空间群

I-42m (#121)

晶系

tetragonal

体积

165.61

Å³

晶胞参数 a

6.1533

晶胞参数 b

6.1533

晶胞参数 c

6.1533

α 角

90.61

β 角

119.65

γ 角

119.65

组成

元素组成（原子分数）

组成信息

化学式

Sc(Fe3Ge2)2

1.00 · 9.1%

6.00 · 54.5%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.2716

eV/atom

形成能

-0.0012

eV/atom

校正后总能量

-75.5907

原始总能量

-75.5907

电子结构

间接带隙

0.0000

直接带隙

0.0041

费米能级态密度

12.1869

总磁矩

10.5931

μB

其他信息

原型 ID

AB4C6_181_spg121

分解产物

Fe5Ge Sc(Fe2Ge)2 Sc(FeGe)6

计算时间

2022-04-08 13:29:16.490425

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: agm003661250).

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 agm003661250
data_agm003661250
_cell_length_a     6.15330
_cell_length_b     6.15330
_cell_length_c     6.15330
_cell_angle_alpha  90.60820
_cell_angle_beta   119.64948
_cell_angle_gamma  119.64948
_cell_volume       165.60625
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.74702 0.43325 1.00000
  Fe2 Fe 0.00000 0.43325 0.74702 1.00000
  Fe3 Fe 0.68623 0.25298 0.25298 1.00000
  Fe4 Fe 0.50000 0.00000 0.50000 1.00000
  Fe5 Fe 0.31377 0.56675 0.56675 1.00000
  Fe6 Fe 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.10871 0.52053 1.00000
  Ge2 Ge 0.58819 0.47947 0.47947 1.00000
  Ge3 Ge 0.00000 0.52053 0.10871 1.00000
  Ge4 Ge 0.41181 0.89129 0.89129 1.00000

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