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Pu6SiS5

Alexandria ALEX

Alex-ID: agm006137101 · 空间群: C2/m (#12)

基础信息

化学式
Pu6SiS5
Alex-ID
agm006137101
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
270.07
ų
晶胞参数 a
6.9170
Å
晶胞参数 b
6.9148
Å
晶胞参数 c
6.9151
Å
α 角
60.00
°
β 角
80.41
°
γ 角
70.54
°

组成

元素组成(原子分数)
组成信息
化学式
Pu6SiS5
Si
1.00 · 8.3%
S
5.00 · 41.7%
Pu
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0420
eV/atom
形成能
-1.7719
eV/atom
校正后总能量
-133.3152
eV
原始总能量
-129.9979
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
50.5312
总磁矩
32.7595
μB

其他信息

原型 ID

AB5C6_83_spg12

分解产物

PuSi PuS

计算时间

2023-09-07 23:19:56.780941

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: agm006137101).

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 agm006137101
data_agm006137101
_cell_length_a     6.91700
_cell_length_b     6.91475
_cell_length_c     6.91515
_cell_angle_alpha  60.00189
_cell_angle_beta   80.40979
_cell_angle_gamma  70.53569
_cell_volume       270.07040
_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
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.16483 0.67034 1.00000
  S2 S 1.00000 0.33337 0.33326 1.00000
  S3 S 0.50000 0.50000 0.00000 1.00000
  S4 S 0.00000 0.66663 0.66674 1.00000
  S5 S 0.50000 0.83517 0.32966 1.00000
  Pu1 Pu 0.74795 0.08399 0.33846 1.00000
  Pu2 Pu 0.25205 0.57755 0.33846 1.00000
  Pu3 Pu 0.25219 0.25426 0.00000 1.00000
  Pu4 Pu 0.74781 0.74574 1.00000 1.00000
  Pu5 Pu 0.74795 0.42245 0.66154 1.00000
  Pu6 Pu 0.25205 0.91601 0.66154 1.00000
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