导航

HEAS Data Platform · 材料科学计算数据库

V3(CoPt)2

Alexandria ALEX

Alex-ID: agm003304579 · 空间群: C2/m (#12)

基础信息

化学式
V3(CoPt)2
Alex-ID
agm003304579
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
92.89
ų
晶胞参数 a
2.7407
Å
晶胞参数 b
6.4765
Å
晶胞参数 c
5.6761
Å
α 角
107.63
°
β 角
103.97
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
V3(CoPt)2
V
3.00 · 42.9%
Co
2.00 · 28.6%
Pt
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1759
eV/atom
形成能
-0.2114
eV/atom
校正后总能量
-55.2594
eV
原始总能量
-55.2594
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
7.3881
总磁矩
1.7358
μB

其他信息

原型 ID

A2B2C3_157_spg12

分解产物

VCo3 V3Pt VPt

计算时间

2022-02-04 00:27:48.904467

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: agm003304579).

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 agm003304579
data_agm003304579
_cell_length_a     2.74071
_cell_length_b     6.47652
_cell_length_c     5.67610
_cell_angle_alpha  107.63119
_cell_angle_beta   103.97071
_cell_angle_gamma  90.00000
_cell_volume       92.88744
_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 0.00000 0.00000 0.00000 1.00000
  V2 V 0.27960 0.84153 0.55920 1.00000
  V3 V 0.72040 0.15847 0.44080 1.00000
  Co1 Co 0.15351 0.41406 0.30702 1.00000
  Co2 Co 0.84649 0.58594 0.69298 1.00000
  Pt1 Pt 0.43201 0.28829 0.86403 1.00000
  Pt2 Pt 0.56799 0.71171 0.13597 1.00000
获取直接链接