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PaVCo5Si2

Alexandria ALEX

Alex-ID: agm005170101 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
PaVCo5Si2
Alex-ID
agm005170101
元素数
4
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
133.33
ų
晶胞参数 a
3.6416
Å
晶胞参数 b
3.6416
Å
晶胞参数 c
10.0545
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
PaVCo5Si2
Pa
1.00 · 11.1%
V
1.00 · 11.1%
Co
5.00 · 55.6%
Si
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.4011
eV/atom
形成能
-0.1135
eV/atom
校正后总能量
-66.1041
eV
原始总能量
-66.1041
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.5416
总磁矩
-0.0005
μB

其他信息

原型 ID

ABC2D5_209_spg123

分解产物

Pa2VCo4Si3 Pa(Co3Si2)2 VCo3 Pa2(Co3Si)3

计算时间

2023-01-19 13:52:42.515696

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: agm005170101).

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 agm005170101
data_agm005170101
_cell_length_a     3.64156
_cell_length_b     3.64156
_cell_length_c     10.05446
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       133.33193
_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 0.00000 0.00000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.14850 1.00000
  Co2 Co 0.50000 0.00000 0.14850 1.00000
  Co3 Co 0.00000 0.50000 0.85150 1.00000
  Co4 Co 0.50000 0.00000 0.85150 1.00000
  Co5 Co 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.27801 1.00000
  Si2 Si 0.50000 0.50000 0.72199 1.00000
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