导航

HEAS Data Platform · 材料科学计算数据库

ThMn2Si3

Alexandria ALEX

Alex-ID: agm003409529 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
ThMn2Si3
Alex-ID
agm003409529
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
186.14
ų
晶胞参数 a
5.1802
Å
晶胞参数 b
6.0887
Å
晶胞参数 c
6.0887
Å
α 角
104.25
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
ThMn2Si3
Th
2.00 · 16.7%
Mn
4.00 · 33.3%
Si
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0560
eV/atom
形成能
-0.5259
eV/atom
校正后总能量
-90.3723
eV
原始总能量
-90.3723
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
6.1339
总磁矩
4.2975
μB

其他信息

原型 ID

AB2C3_1290_spg63

分解产物

ThMnSi2 MnSi

计算时间

2022-02-14 15:56:38.641336

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: agm003409529).

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 agm003409529
data_agm003409529
_cell_length_a     5.18020
_cell_length_b     6.08874
_cell_length_c     6.08874
_cell_angle_alpha  104.24633
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.13867
_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 0.25000 0.33549 0.33549 1.00000
  Th2 Th 0.75000 0.66451 0.66451 1.00000
  Mn1 Mn 0.50000 0.79931 0.20069 1.00000
  Mn2 Mn 0.00000 0.79931 0.20069 1.00000
  Mn3 Mn 0.00000 0.20069 0.79931 1.00000
  Mn4 Mn 0.50000 0.20069 0.79931 1.00000
  Si1 Si 0.75000 0.46992 0.09531 1.00000
  Si2 Si 0.75000 0.09531 0.46992 1.00000
  Si3 Si 0.25000 0.53008 0.90469 1.00000
  Si4 Si 0.75000 0.07016 0.07016 1.00000
  Si5 Si 0.25000 0.92984 0.92984 1.00000
  Si6 Si 0.25000 0.90469 0.53008 1.00000
获取直接链接