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PaVSi

Alexandria ALEX

Alex-ID: agm005688673 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
PaVSi
Alex-ID
agm005688673
元素数
3
位点数
6
空间群
I4/mmm (#139)
晶系
tetragonal
体积
112.69
ų
晶胞参数 a
4.0222
Å
晶胞参数 b
4.0222
Å
晶胞参数 c
7.5240
Å
α 角
105.50
°
β 角
105.50
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
PaVSi
Pa
2.00 · 33.3%
V
2.00 · 33.3%
Si
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1229
eV/atom
形成能
-0.3578
eV/atom
校正后总能量
-50.2272
eV
原始总能量
-50.2272
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
9.4752
总磁矩
-0.0013
μB

其他信息

原型 ID

ABC_27_spg139

分解产物

Pa7Si Pa3Si2 V5Si3

计算时间

2023-06-18 11:12:57.268266

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: agm005688673).

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 agm005688673
data_agm005688673
_cell_length_a     4.02215
_cell_length_b     4.02215
_cell_length_c     7.52401
_cell_angle_alpha  105.50293
_cell_angle_beta   105.50293
_cell_angle_gamma  90.00000
_cell_volume       112.69008
_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 0.66293 0.66293 0.32586 1.00000
  Pa2 Pa 0.33707 0.33707 0.67414 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.11773 0.11773 0.23545 1.00000
  Si2 Si 0.88227 0.88227 0.76455 1.00000
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