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V4Cr

Alexandria ALEX

Alex-ID: agm008106903 · 空间群: I4/m (#87)

基础信息

化学式
V4Cr
Alex-ID
agm008106903
元素数
2
位点数
5
空间群
I4/m (#87)
晶系
tetragonal
体积
65.19
ų
晶胞参数 a
4.9207
Å
晶胞参数 b
4.9207
Å
晶胞参数 c
4.9207
Å
α 角
95.19
°
β 角
95.19
°
γ 角
144.99
°

组成

元素组成(原子分数)
组成信息
化学式
V4Cr
V
4.00 · 80.0%
Cr
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0039
eV/atom
形成能
-0.0370
eV/atom
校正后总能量
-46.2826
eV
原始总能量
-46.2826
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0175
eV
费米能级态密度
7.9244
总磁矩
-0.0005
μB

其他信息

原型 ID

AB4_43_spg87

分解产物

V5Cr2 V

计算时间

2024-05-15 21:45:53.663038

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: agm008106903).

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 agm008106903
data_agm008106903
_cell_length_a     4.92074
_cell_length_b     4.92074
_cell_length_c     4.92074
_cell_angle_alpha  95.19120
_cell_angle_beta   95.19120
_cell_angle_gamma  144.98889
_cell_volume       65.19427
_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 0.59458 0.20687 0.80145 1.00000
  V2 V 0.79313 0.59458 0.38772 1.00000
  V3 V 0.40542 0.79313 0.19855 1.00000
  V4 V 0.20687 0.40542 0.61228 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
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