导航

HEAS Data Platform · 材料科学计算数据库

Cr2Cu

Alexandria ALEX

Alex-ID: agm005461529 · 空间群: C2/m (#12)

基础信息

化学式
Cr2Cu
Alex-ID
agm005461529
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
70.80
ų
晶胞参数 a
5.0577
Å
晶胞参数 b
5.0577
Å
晶胞参数 c
6.2474
Å
α 角
77.68
°
β 角
77.68
°
γ 角
27.01
°

组成

元素组成(原子分数)
组成信息
化学式
Cr2Cu
Cr
4.00 · 66.7%
Cu
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.3368
eV/atom
形成能
0.3368
eV/atom
校正后总能量
-44.7924
eV
原始总能量
-44.7924
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0775
eV
费米能级态密度
5.4091
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2_4_spg12

分解产物

Cu Cr

计算时间

2023-03-20 15:30:20.925288

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: agm005461529).

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 agm005461529
data_agm005461529
_cell_length_a     5.05766
_cell_length_b     5.05766
_cell_length_c     6.24739
_cell_angle_alpha  77.67900
_cell_angle_beta   77.67900
_cell_angle_gamma  27.00617
_cell_volume       70.79751
_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
  Cr1 Cr 0.03048 0.03048 0.68449 1.00000
  Cr2 Cr 0.63408 0.63408 0.98657 1.00000
  Cr3 Cr 0.36592 0.36592 0.01343 1.00000
  Cr4 Cr 0.96952 0.96952 0.31551 1.00000
  Cu1 Cu 0.70138 0.70138 0.35325 1.00000
  Cu2 Cu 0.29862 0.29862 0.64675 1.00000
获取直接链接