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Cr3Cu4

Alexandria ALEX

Alex-ID: agm005488204 · 空间群: I4/mmm (#139)

基础信息

化学式
Cr3Cu4
Alex-ID
agm005488204
元素数
2
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
86.24
ų
晶胞参数 a
9.8942
Å
晶胞参数 b
9.8942
Å
晶胞参数 c
9.8942
Å
α 角
162.64
°
β 角
162.64
°
γ 角
24.65
°

组成

元素组成(原子分数)
组成信息
化学式
Cr3Cu4
Cr
3.00 · 42.9%
Cu
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.3201
eV/atom
形成能
0.3201
eV/atom
校正后总能量
-43.2690
eV
原始总能量
-43.2690
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0133
eV
费米能级态密度
6.8207
总磁矩
2.8785
μB

其他信息

原型 ID

A3B4_106_spg139

分解产物

Cu Cr

计算时间

2023-03-17 23:31:44.734952

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: agm005488204).

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 agm005488204
data_agm005488204
_cell_length_a     9.89420
_cell_length_b     9.89420
_cell_length_c     9.89420
_cell_angle_alpha  162.63645
_cell_angle_beta   162.63645
_cell_angle_gamma  24.65161
_cell_volume       86.24214
_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 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.72121 0.72121 0.00000 1.00000
  Cr3 Cr 0.27879 0.27879 0.00000 1.00000
  Cu1 Cu 0.85743 0.85743 0.00000 1.00000
  Cu2 Cu 0.57495 0.57495 0.00000 1.00000
  Cu3 Cu 0.42505 0.42505 0.00000 1.00000
  Cu4 Cu 0.14257 0.14257 0.00000 1.00000
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