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Tm2Si5Os3

Alexandria ALEX

Alex-ID: agm005586576 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
Tm2Si5Os3
Alex-ID
agm005586576
元素数
3
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
326.49
ų
晶胞参数 a
5.6162
Å
晶胞参数 b
8.2244
Å
晶胞参数 c
8.2244
Å
α 角
94.90
°
β 角
70.00
°
γ 角
70.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tm2Si5Os3
Tm
4.00 · 20.0%
Si
10.00 · 50.0%
Os
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.0022
eV/atom
形成能
-0.7165
eV/atom
校正后总能量
-153.8238
eV
原始总能量
-153.8238
eV

电子结构

间接带隙
0.0249
eV
直接带隙
0.0249
eV
费米能级态密度
5.6145
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C5_1_spg72

分解产物

Tm2Si5Os3

计算时间

2023-06-25 09:57:37.813154

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: agm005586576).

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 agm005586576
data_agm005586576
_cell_length_a     5.61618
_cell_length_b     8.22437
_cell_length_c     8.22437
_cell_angle_alpha  94.89629
_cell_angle_beta   69.99546
_cell_angle_gamma  69.99546
_cell_volume       326.49344
_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
  Tm1 Tm 0.26772 0.86912 0.59567 1.00000
  Tm2 Tm 0.23228 0.40433 0.13088 1.00000
  Tm3 Tm 0.73228 0.13088 0.40433 1.00000
  Tm4 Tm 0.76772 0.59567 0.86912 1.00000
  Si1 Si 0.33083 0.07446 0.26434 1.00000
  Si2 Si 0.16917 0.73566 0.92554 1.00000
  Si3 Si 0.66917 0.92554 0.73566 1.00000
  Si4 Si 0.83083 0.26434 0.07446 1.00000
  Si5 Si 0.25000 0.20747 0.79253 1.00000
  Si6 Si 0.75000 0.79253 0.20747 1.00000
  Si7 Si 0.25000 0.49982 0.50018 1.00000
  Si8 Si 0.75000 0.50018 0.49982 1.00000
  Si9 Si 0.25000 0.79271 0.20729 1.00000
  Si10 Si 0.75000 0.20729 0.79271 1.00000
  Os1 Os 0.09462 0.25758 0.55233 1.00000
  Os2 Os 0.40538 0.44767 0.74242 1.00000
  Os3 Os 0.90538 0.74242 0.44767 1.00000
  Os4 Os 0.59462 0.55233 0.25758 1.00000
  Os5 Os 0.25000 0.99979 0.00021 1.00000
  Os6 Os 0.75000 0.00021 0.99979 1.00000
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