Pu6V(SiS7)2

Alexandria ALEX

Alex-ID: agm020403167 · 空间群: P3 (#143)

Alexandria Database API

基础信息

化学式

Pu6V(SiS7)2

Alex-ID

agm020403167

元素数

位点数

空间群

P3 (#143)

晶系

trigonal

体积

485.46

Å³

晶胞参数 a

9.9434

晶胞参数 b

9.9434

晶胞参数 c

5.6696

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Pu6V(SiS7)2

6.00 · 26.1%

1.00 · 4.3%

2.00 · 8.7%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.0266

eV/atom

形成能

-1.7735

eV/atom

校正后总能量

-204.5300

原始总能量

-195.2416

电子结构

间接带隙

0.0000

直接带隙

0.0030

费米能级态密度

48.3463

总磁矩

33.0000

μB

其他信息

原型 ID

AB2C6D14_0_spg143

分解产物

VSi2 Pu2S3 V2S3 SiS2

计算时间

2024-12-23 16:30:24

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: agm020403167).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm020403167
data_agm020403167
_cell_length_a     9.94338
_cell_length_b     9.94338
_cell_length_c     5.66959
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       485.45598
_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 0.76663 0.12383 0.74738 1.00000
  Pu2 Pu 0.35720 0.23337 0.74738 1.00000
  Pu3 Pu 0.87617 0.64280 0.74738 1.00000
  Pu4 Pu 0.22718 0.87229 0.24847 1.00000
  Pu5 Pu 0.64511 0.77282 0.24847 1.00000
  Pu6 Pu 0.12771 0.35489 0.24847 1.00000
  V1 V 0.00000 0.00000 0.51290 1.00000
  Si1 Si 0.66667 0.33333 0.16539 1.00000
  Si2 Si 0.33333 0.66667 0.66237 1.00000
  S1 S 0.66667 0.33333 0.53648 1.00000
  S2 S 0.33333 0.66667 0.03285 1.00000
  S3 S 0.84691 0.08708 0.27685 1.00000
  S4 S 0.24018 0.15309 0.27685 1.00000
  S5 S 0.91292 0.75982 0.27685 1.00000
  S6 S 0.15690 0.91762 0.74634 1.00000
  S7 S 0.76072 0.84310 0.74634 1.00000
  S8 S 0.08238 0.23928 0.74634 1.00000
  S9 S 0.89334 0.41270 0.02164 1.00000
  S10 S 0.51937 0.10666 0.02164 1.00000
  S11 S 0.58730 0.48063 0.02164 1.00000
  S12 S 0.10659 0.58439 0.51736 1.00000
  S13 S 0.47780 0.89341 0.51736 1.00000
  S14 S 0.41561 0.52220 0.51736 1.00000

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