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Th2Si4Os3Rh

Alexandria ALEX

Alex-ID: agm036333735 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式
Th2Si4Os3Rh
Alex-ID
agm036333735
元素数
4
位点数
10
空间群
P-4m2 (#115)
晶系
tetragonal
体积
175.04
ų
晶胞参数 a
4.2063
Å
晶胞参数 b
4.2063
Å
晶胞参数 c
9.8932
Å
α 角
90.00
°
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
Th2Si4Os3Rh
Th
2.00 · 20.0%
Si
4.00 · 40.0%
Os
3.00 · 30.0%
Rh
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8628
eV/atom
校正后总能量
-86.2058
eV
原始总能量
-86.2058
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
4.5042
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D4_65_spg1

分解产物

Th2Si4Os3Rh

计算时间

2024-10-02 05:30:26.934059

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: agm036333735).

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 agm036333735
data_agm036333735
_cell_length_a     4.20626
_cell_length_b     4.20626
_cell_length_c     9.89317
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.03608
_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 0.50000 0.00000 0.24530 1.00000
  Th2 Th 0.00000 0.50000 0.75470 1.00000
  Si1 Si 0.00000 0.50000 0.37764 1.00000
  Si2 Si 0.50000 0.00000 0.87990 1.00000
  Si3 Si 0.50000 0.00000 0.62236 1.00000
  Si4 Si 0.00000 0.50000 0.12010 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  Os3 Os 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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