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SrCu3Ni2

Alexandria ALEX

Alex-ID: agm003411331 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
SrCu3Ni2
Alex-ID
agm003411331
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
201.41
ų
晶胞参数 a
5.0450
Å
晶胞参数 b
5.0450
Å
晶胞参数 c
9.5905
Å
α 角
74.75
°
β 角
74.75
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
SrCu3Ni2
Sr
2.00 · 16.7%
Cu
6.00 · 50.0%
Ni
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1966
eV/atom
形成能
0.1495
eV/atom
校正后总能量
-49.6802
eV
原始总能量
-49.6802
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
5.9579
总磁矩
0.0030
μB

其他信息

原型 ID

AB2C3_470_spg166

分解产物

SrCu3Ni2

计算时间

2022-02-13 17:29:32.774682

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: agm003411331).

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 agm003411331
data_agm003411331
_cell_length_a     5.04501
_cell_length_b     5.04501
_cell_length_c     9.59054
_cell_angle_alpha  74.75068
_cell_angle_beta   74.75068
_cell_angle_gamma  60.00000
_cell_volume       201.41088
_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
  Sr1 Sr 0.79709 0.79709 0.60873 1.00000
  Sr2 Sr 0.20291 0.20291 0.39127 1.00000
  Cu1 Cu 0.25745 0.76094 0.22068 1.00000
  Cu2 Cu 0.76094 0.25745 0.22068 1.00000
  Cu3 Cu 0.76094 0.76094 0.22068 1.00000
  Cu4 Cu 0.23906 0.74255 0.77932 1.00000
  Cu5 Cu 0.74255 0.23906 0.77932 1.00000
  Cu6 Cu 0.23906 0.23906 0.77932 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  Ni4 Ni 0.50000 0.00000 0.00000 1.00000
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