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VCr2Si

Alexandria ALEX

Alex-ID: agm002893545 · 空间群: I-42d (#122)

Alexandria Database API

基础信息

化学式
VCr2Si
Alex-ID
agm002893545
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
105.44
ų
晶胞参数 a
6.4268
Å
晶胞参数 b
6.4268
Å
晶胞参数 c
5.2123
Å
α 角
51.94
°
β 角
51.94
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
VCr2Si
Cr
4.00 · 50.0%
Si
2.00 · 25.0%
V
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.9494
eV/atom
形成能
0.5134
eV/atom
校正后总能量
-63.4698
eV
原始总能量
-63.4698
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
9.8691
总磁矩
0.5433
μB

其他信息

原型 ID

ABC2_185_spg122

分解产物

V3Cr3Si2 V3Cr9Si4

计算时间

2020-07-08 03:43:21

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: agm002893545).

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 agm002893545
data_agm002893545
_cell_length_a     6.42677
_cell_length_b     6.42677
_cell_length_c     5.21234
_cell_angle_alpha  51.93928
_cell_angle_beta   51.93928
_cell_angle_gamma  90.00000
_cell_volume       105.43899
_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
  Cr1 Cr 0.62770 0.12500 0.25000 1.00000
  Cr2 Cr 0.12230 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.37230 0.75000 1.00000
  Cr4 Cr 0.87500 0.87770 0.75000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.75000 0.25000 0.50000 1.00000
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