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V8CrSi2

Alexandria ALEX

Alex-ID: agm003527367 · 空间群: C2/m (#12)

基础信息

化学式
V8CrSi2
Alex-ID
agm003527367
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
146.87
ų
晶胞参数 a
4.2118
Å
晶胞参数 b
5.6914
Å
晶胞参数 c
6.8859
Å
α 角
109.81
°
β 角
107.81
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
V8CrSi2
V
8.00 · 72.7%
Cr
1.00 · 9.1%
Si
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1742
eV/atom
形成能
-0.1810
eV/atom
校正后总能量
-95.4097
eV
原始总能量
-95.4097
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
8.6468
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C8_278_spg12

分解产物

V5Cr4 V12CrSi3 V3Si

计算时间

2022-03-17 18:02:11.033968

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: agm003527367).

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 agm003527367
data_agm003527367
_cell_length_a     4.21184
_cell_length_b     5.69143
_cell_length_c     6.88593
_cell_angle_alpha  109.80667
_cell_angle_beta   107.80806
_cell_angle_gamma  90.00000
_cell_volume       146.86631
_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
  V1 V 0.38590 0.58774 0.77180 1.00000
  V2 V 0.65569 0.90825 0.31138 1.00000
  V3 V 0.83017 0.81390 0.66034 1.00000
  V4 V 0.99371 0.27069 0.98742 1.00000
  V5 V 0.16983 0.18610 0.33966 1.00000
  V6 V 0.34431 0.09175 0.68862 1.00000
  V7 V 0.61410 0.41226 0.22820 1.00000
  V8 V 0.00629 0.72931 0.01258 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.80971 0.32548 0.61942 1.00000
  Si2 Si 0.19029 0.67452 0.38058 1.00000
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