导航

HEAS Data Platform · 材料科学计算数据库

VCu3

Alexandria ALEX

Alex-ID: agm002192003 · 空间群: P6_3/mmc (#194)

基础信息

化学式
VCu3
Alex-ID
agm002192003
元素数
2
位点数
8
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
101.31
ų
晶胞参数 a
4.2223
Å
晶胞参数 b
5.2639
Å
晶胞参数 c
5.2639
Å
α 角
120.01
°
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
VCu3
Cu
6.00 · 75.0%
V
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2508
eV/atom
形成能
0.2508
eV/atom
校正后总能量
-41.1904
eV
原始总能量
-41.1904
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
4.5117
总磁矩
3.9646
μB

其他信息

原型 ID

AB3_3_spg194

分解产物

Cu V

计算时间

2018-06-01 11:18:18

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: agm002192003).

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 agm002192003
data_agm002192003
_cell_length_a     4.22230
_cell_length_b     5.26390
_cell_length_c     5.26390
_cell_angle_alpha  120.01270
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00001
_cell_volume       101.30696
_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
  Cu1 Cu 0.75000 0.83491 0.16510 1.00000
  Cu2 Cu 0.75000 0.33007 0.16508 1.00000
  Cu3 Cu 0.75000 0.83492 0.66993 1.00000
  Cu4 Cu 0.25000 0.16509 0.83490 1.00000
  Cu5 Cu 0.25000 0.66993 0.83492 1.00000
  Cu6 Cu 0.25000 0.16508 0.33007 1.00000
  V1 V 0.25000 0.66669 0.33331 1.00000
  V2 V 0.75000 0.33331 0.66669 1.00000
获取直接链接