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V4Cr3Co2

Alexandria ALEX

Alex-ID: agm005641009 · 空间群: P-3m1 (#164)

基础信息

化学式
V4Cr3Co2
Alex-ID
agm005641009
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
109.19
ų
晶胞参数 a
4.0849
Å
晶胞参数 b
4.0850
Å
晶胞参数 c
7.5561
Å
α 角
90.00
°
β 角
90.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
V4Cr3Co2
V
4.00 · 44.4%
Cr
3.00 · 33.3%
Co
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0896
eV/atom
形成能
-0.0456
eV/atom
校正后总能量
-80.0023
eV
原始总能量
-80.0023
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.4821
总磁矩
2.4175
μB

其他信息

原型 ID

A2B3C4_138_spg12

分解产物

V2Co VCr5 VCo3

计算时间

2023-06-30 22:08:57.084567

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: agm005641009).

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 agm005641009
data_agm005641009
_cell_length_a     4.08492
_cell_length_b     4.08497
_cell_length_c     7.55607
_cell_angle_alpha  89.99951
_cell_angle_beta   89.99998
_cell_angle_gamma  60.00043
_cell_volume       109.19435
_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 0.66667 0.66667 0.89301 1.00000
  V2 V 0.99999 0.00001 0.33001 1.00000
  V3 V 0.00001 0.99999 0.66999 1.00000
  V4 V 0.33333 0.33333 0.10699 1.00000
  Cr1 Cr 0.33334 0.33333 0.44588 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Cr3 Cr 0.66666 0.66667 0.55412 1.00000
  Co1 Co 0.33333 0.33333 0.77448 1.00000
  Co2 Co 0.66667 0.66667 0.22552 1.00000
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