Pa3VSi7

Alexandria ALEX

Alex-ID: agm005992242 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Pa3VSi7

Alex-ID

agm005992242

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

399.19

Å³

晶胞参数 a

3.9623

晶胞参数 b

9.5852

晶胞参数 c

10.7426

α 角

90.00

β 角

90.00

γ 角

101.93

组成

元素组成（原子分数）

组成信息

化学式

Pa3VSi7

6.00 · 27.3%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.1371

eV/atom

形成能

-0.3985

eV/atom

校正后总能量

-159.9191

原始总能量

-159.9190

电子结构

间接带隙

0.0000

直接带隙

0.0024

费米能级态密度

21.9256

总磁矩

2.2083

μB

其他信息

原型 ID

AB3C7_168_spg63

分解产物

VSi2 V5Si3 PaSi2

计算时间

2023-08-12 21:50:38.027805

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: agm005992242).

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 agm005992242
data_agm005992242
_cell_length_a     3.96226
_cell_length_b     9.58523
_cell_length_c     10.74262
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.92821
_cell_volume       399.18660
_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
  Pa1 Pa 0.11020 0.22040 0.44743 1.00000
  Pa2 Pa 0.88980 0.77960 0.55257 1.00000
  Pa3 Pa 0.23273 0.46546 0.75000 1.00000
  Pa4 Pa 0.76727 0.53454 0.25000 1.00000
  Pa5 Pa 0.11020 0.22040 0.05257 1.00000
  Pa6 Pa 0.88980 0.77960 0.94743 1.00000
  V1 V 0.94916 0.89831 0.25000 1.00000
  V2 V 0.05084 0.10169 0.75000 1.00000
  Si1 Si 0.38765 0.77529 0.75000 1.00000
  Si2 Si 0.61235 0.22471 0.25000 1.00000
  Si3 Si 0.50130 0.00261 0.38506 1.00000
  Si4 Si 0.49870 0.99739 0.61494 1.00000
  Si5 Si 0.49870 0.99739 0.88506 1.00000
  Si6 Si 0.50130 0.00261 0.11494 1.00000
  Si7 Si 0.37659 0.75317 0.35592 1.00000
  Si8 Si 0.62341 0.24682 0.64408 1.00000
  Si9 Si 0.27116 0.54233 0.46164 1.00000
  Si10 Si 0.72884 0.45767 0.53836 1.00000
  Si11 Si 0.72884 0.45767 0.96164 1.00000
  Si12 Si 0.27116 0.54233 0.03836 1.00000
  Si13 Si 0.37659 0.75318 0.14408 1.00000
  Si14 Si 0.62341 0.24682 0.85592 1.00000

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