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Pu3Si4Tc7

Alexandria ALEX

Alex-ID: agm005697114 · 空间群: C2/m (#12)

基础信息

化学式
Pu3Si4Tc7
Alex-ID
agm005697114
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
232.84
ų
晶胞参数 a
4.2399
Å
晶胞参数 b
8.0238
Å
晶胞参数 c
7.8632
Å
α 角
66.72
°
β 角
74.36
°
γ 角
74.68
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3Si4Tc7
Pu
3.00 · 21.4%
Si
4.00 · 28.6%
Tc
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.0369
eV/atom
形成能
-0.3483
eV/atom
校正后总能量
-142.1258
eV
原始总能量
-142.1258
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
23.9619
总磁矩
13.2908
μB

其他信息

原型 ID

A3B4C7_8_spg12

分解产物

Pu2Si4Tc3 Pu(SiTc2)2 Pu

计算时间

2023-06-29 18:01:58.083001

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: agm005697114).

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 agm005697114
data_agm005697114
_cell_length_a     4.23990
_cell_length_b     8.02376
_cell_length_c     7.86318
_cell_angle_alpha  66.72315
_cell_angle_beta   74.35884
_cell_angle_gamma  74.68013
_cell_volume       232.84312
_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
  Pu1 Pu 0.28647 0.21962 0.20742 1.00000
  Pu2 Pu 0.71353 0.78038 0.79258 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.64232 0.49611 0.21925 1.00000
  Si2 Si 0.35768 0.50389 0.78075 1.00000
  Si3 Si 0.87302 0.90737 0.34659 1.00000
  Si4 Si 0.12698 0.09263 0.65341 1.00000
  Tc1 Tc 0.31876 0.82879 0.53367 1.00000
  Tc2 Tc 0.50542 0.17520 0.81397 1.00000
  Tc3 Tc 0.84077 0.36331 0.95515 1.00000
  Tc4 Tc 0.68124 0.17121 0.46633 1.00000
  Tc5 Tc 0.15923 0.63669 0.04485 1.00000
  Tc6 Tc 0.00000 0.00000 0.00000 1.00000
  Tc7 Tc 0.49458 0.82480 0.18603 1.00000
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