导航

HEAS Data Platform · 材料科学计算数据库

ThFeSi3

Alexandria ALEX

Alex-ID: agm017674492 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
ThFeSi3
Alex-ID
agm017674492
元素数
3
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
166.54
ų
晶胞参数 a
5.5389
Å
晶胞参数 b
5.5389
Å
晶胞参数 c
5.9522
Å
α 角
90.01
°
β 角
90.01
°
γ 角
65.78
°

组成

元素组成（原子分数）
组成信息
化学式
ThFeSi3
Th
2.00 · 20.0%
Fe
2.00 · 20.0%
Si
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0495
eV/atom
形成能
-0.5953
eV/atom
校正后总能量
-70.2617
eV
原始总能量
-70.2617
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0207
eV
费米能级态密度
4.3877
总磁矩
0.0004
μB

其他信息

原型 ID

ABC3_248_spg63

分解产物

ThFeSi3

计算时间

2024-11-12 10:15:47.393751

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: agm017674492).

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 agm017674492
data_agm017674492
_cell_length_a     5.53893
_cell_length_b     5.53893
_cell_length_c     5.95222
_cell_angle_alpha  90.00862
_cell_angle_beta   90.00862
_cell_angle_gamma  65.78445
_cell_volume       166.54430
_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 0.26943 0.26943 0.24990 1.00000
  Th2 Th 0.73057 0.73057 0.75010 1.00000
  Fe1 Fe 0.87312 0.87312 0.24994 1.00000
  Fe2 Fe 0.12688 0.12688 0.75006 1.00000
  Si1 Si 0.21049 0.78951 0.50000 1.00000
  Si2 Si 0.78947 0.21053 0.00000 1.00000
  Si3 Si 0.37134 0.37134 0.74992 1.00000
  Si4 Si 0.78951 0.21049 0.50000 1.00000
  Si5 Si 0.62866 0.62866 0.25008 1.00000
  Si6 Si 0.21053 0.78947 0.00000 1.00000
获取直接链接