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V6NiGe

Alexandria ALEX

Alex-ID: agm003762092 · 空间群: Pm-3 (#200)

基础信息

化学式
V6NiGe
Alex-ID
agm003762092
元素数
3
位点数
8
空间群
Pm-3 (#200)
晶系
cubic
体积
105.29
ų
晶胞参数 a
6.6822
Å
晶胞参数 b
6.6818
Å
晶胞参数 c
4.7243
Å
α 角
44.94
°
β 角
44.96
°
γ 角
59.96
°

组成

元素组成(原子分数)
组成信息
化学式
V6NiGe
V
6.00 · 75.0%
Ni
1.00 · 12.5%
Ge
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0318
eV/atom
形成能
-0.2103
eV/atom
校正后总能量
-66.7954
eV
原始总能量
-66.7954
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
12.8825
总磁矩
2.0429
μB

其他信息

原型 ID

ABC6_33_spg200

分解产物

V3Ni V3Ge

计算时间

2022-04-20 07:44:03.321957

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: agm003762092).

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 agm003762092
data_agm003762092
_cell_length_a     6.68222
_cell_length_b     6.68176
_cell_length_c     4.72430
_cell_angle_alpha  44.94298
_cell_angle_beta   44.96130
_cell_angle_gamma  59.95865
_cell_volume       105.29144
_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 0.00103 0.50055 0.74363 1.00000
  V2 V 0.75486 0.00048 0.74427 1.00000
  V3 V 0.49988 0.24529 0.25611 1.00000
  V4 V 0.24514 0.99952 0.25573 1.00000
  V5 V 0.99897 0.49945 0.25637 1.00000
  V6 V 0.50012 0.75471 0.74389 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
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