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V4Cr3

Alexandria ALEX

Alex-ID: agm088835637 · 空间群: C2/m (#12)

基础信息

化学式
V4Cr3
Alex-ID
agm088835637
元素数
2
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
87.83
ų
晶胞参数 a
8.5635
Å
晶胞参数 b
8.5635
Å
晶胞参数 c
2.5818
Å
α 角
83.70
°
β 角
96.30
°
γ 角
152.17
°

组成

元素组成(原子分数)
组成信息
化学式
V4Cr3
V
4.00 · 57.1%
Cr
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.0228
eV/atom
形成能
-0.0582
eV/atom
校正后总能量
-65.7518
eV
原始总能量
-65.7518
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0147
eV
费米能级态密度
8.9958
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4_21_spg139

分解产物

V5Cr4 V5Cr3

计算时间

2025-05-09 07:36:57

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: agm088835637).

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 agm088835637
data_agm088835637
_cell_length_a     8.56353
_cell_length_b     8.56353
_cell_length_c     2.58183
_cell_angle_alpha  83.69796
_cell_angle_beta   96.30204
_cell_angle_gamma  152.16747
_cell_volume       87.83180
_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 0.57262 0.42738 0.23017 1.00000
  V2 V 0.42738 0.57262 0.76983 1.00000
  V3 V 0.85543 0.14457 0.07471 1.00000
  V4 V 0.14457 0.85543 0.92529 1.00000
  Cr1 Cr 0.28519 0.71481 0.35880 1.00000
  Cr2 Cr 0.71481 0.28519 0.64120 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
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