Th3(ScGe)4

Alexandria ALEX

Alex-ID: agm003377097 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Th3(ScGe)4

Alex-ID

agm003377097

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

262.89

Å³

晶胞参数 a

4.0945

晶胞参数 b

8.5637

晶胞参数 c

8.8735

α 角

118.85

β 角

103.34

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Th3(ScGe)4

3.00 · 27.3%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.0796

eV/atom

形成能

-0.6647

eV/atom

校正后总能量

-73.3739

原始总能量

-73.3739

电子结构

间接带隙

0.0000

直接带隙

0.0032

费米能级态密度

13.4918

总磁矩

1.0308

μB

其他信息

原型 ID

A3B4C4_71_spg71

分解产物

Th2Ge Sc5Ge3 Th3Ge2

计算时间

2022-02-09 06:34:15.043291

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: agm003377097).

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 agm003377097
data_agm003377097
_cell_length_a     4.09452
_cell_length_b     8.56366
_cell_length_c     8.87345
_cell_angle_alpha  118.85167
_cell_angle_beta   103.33930
_cell_angle_gamma  90.00000
_cell_volume       262.89347
_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
  Th1 Th 0.10818 0.10818 0.21636 1.00000
  Th2 Th 0.89182 0.89182 0.78364 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.32557 0.13585 0.65114 1.00000
  Sc2 Sc 0.67443 0.48471 0.34886 1.00000
  Sc3 Sc 0.67443 0.86415 0.34886 1.00000
  Sc4 Sc 0.32557 0.51529 0.65114 1.00000
  Ge1 Ge 0.23681 0.73681 0.47362 1.00000
  Ge2 Ge 0.76319 0.26319 0.52638 1.00000
  Ge3 Ge 0.50000 0.78487 0.00000 1.00000
  Ge4 Ge 0.50000 0.21513 1.00000 1.00000

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