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Th2ScSi2

Alexandria ALEX

Alex-ID: agm014288232 · 空间群: Immm (#71)

基础信息

化学式
Th2ScSi2
Alex-ID
agm014288232
元素数
3
位点数
5
空间群
Immm (#71)
晶系
orthorhombic
体积
119.27
ų
晶胞参数 a
5.9678
Å
晶胞参数 b
5.9678
Å
晶胞参数 c
5.9678
Å
α 角
138.76
°
β 角
119.23
°
γ 角
76.10
°

组成

元素组成(原子分数)
组成信息
化学式
Th2ScSi2
Th
2.00 · 40.0%
Sc
1.00 · 20.0%
Si
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.0289
eV/atom
形成能
-0.6739
eV/atom
校正后总能量
-35.3920
eV
原始总能量
-35.3920
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.3598
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_403_spg12

分解产物

Th2Sc3Si4 Sc5Si3 Th3Si2

计算时间

2025-04-16 04:22:56

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: agm014288232).

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 agm014288232
data_agm014288232
_cell_length_a     5.96781
_cell_length_b     5.96781
_cell_length_c     5.96781
_cell_angle_alpha  138.75516
_cell_angle_beta   119.22734
_cell_angle_gamma  76.10311
_cell_volume       119.27038
_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 0.79245 0.79245 0.00000 1.00000
  Th2 Th 0.20755 0.20755 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.20546 0.50000 0.70546 1.00000
  Si2 Si 0.79454 0.50000 0.29454 1.00000
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