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Tm2PuSi6

Alexandria ALEX

Alex-ID: agm005598677 · 空间群: P6/mmm (#191)

基础信息

化学式
Tm2PuSi6
Alex-ID
agm005598677
元素数
3
位点数
9
空间群
P6/mmm (#191)
晶系
hexagonal
体积
164.51
ų
晶胞参数 a
3.8556
Å
晶胞参数 b
7.0190
Å
晶胞参数 c
7.0191
Å
α 角
120.00
°
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
Tm2PuSi6
Tm
2.00 · 22.2%
Pu
1.00 · 11.1%
Si
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0291
eV/atom
形成能
-0.5072
eV/atom
校正后总能量
-60.3782
eV
原始总能量
-60.3781
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
7.0607
总磁矩
4.9559
μB

其他信息

原型 ID

AB2C6_302_spg191

分解产物

Tm3Si5 PuSi2 Si

计算时间

2023-07-09 13:50:04.658915

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: agm005598677).

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 agm005598677
data_agm005598677
_cell_length_a     3.85563
_cell_length_b     7.01903
_cell_length_c     7.01906
_cell_angle_alpha  120.00003
_cell_angle_beta   89.99986
_cell_angle_gamma  90.00007
_cell_volume       164.50586
_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 0.00000 0.33333 0.66667 1.00000
  Tm2 Tm 1.00000 0.66667 0.33333 1.00000
  Pu1 Pu 0.00000 0.00000 1.00000 1.00000
  Si1 Si 0.50000 0.33397 0.33397 1.00000
  Si2 Si 0.50000 0.66603 0.66603 1.00000
  Si3 Si 0.50000 0.00000 0.66603 1.00000
  Si4 Si 0.50000 0.66603 1.00000 1.00000
  Si5 Si 0.50000 0.33397 0.00000 1.00000
  Si6 Si 0.50000 1.00000 0.33397 1.00000
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