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Cu3NiAu3

Alexandria ALEX

Alex-ID: agm005991384 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Cu3NiAu3
Alex-ID
agm005991384
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
220.95
ų
晶胞参数 a
5.4534
Å
晶胞参数 b
5.4534
Å
晶胞参数 c
7.4391
Å
α 角
90.00
°
β 角
90.00
°
γ 角
87.11
°

组成

元素组成（原子分数）
组成信息
化学式
Cu3NiAu3
Cu
6.00 · 42.9%
Ni
2.00 · 14.3%
Au
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1951
eV/atom
形成能
0.1687
eV/atom
校正后总能量
-53.8297
eV
原始总能量
-53.8297
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
5.4972
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_294_spg65

分解产物

Cu2Au5 Cu Ni

计算时间

2023-08-06 10:48:34.165335

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: agm005991384).

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 agm005991384
data_agm005991384
_cell_length_a     5.45339
_cell_length_b     5.45339
_cell_length_c     7.43910
_cell_angle_alpha  90.00219
_cell_angle_beta   90.00219
_cell_angle_gamma  87.11338
_cell_volume       220.95375
_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
  Cu1 Cu 0.25222 0.25222 0.49998 1.00000
  Cu2 Cu 0.26668 0.73332 0.50000 1.00000
  Cu3 Cu 0.73332 0.26668 0.50000 1.00000
  Cu4 Cu 0.29056 0.70944 1.00000 1.00000
  Cu5 Cu 0.70944 0.29056 0.00000 1.00000
  Cu6 Cu 0.74778 0.74778 0.50002 1.00000
  Ni1 Ni 0.25165 0.25165 0.00001 1.00000
  Ni2 Ni 0.74835 0.74835 0.99999 1.00000
  Au1 Au 0.99999 0.99999 0.76215 1.00000
  Au2 Au 0.49999 0.00002 0.24993 1.00000
  Au3 Au 0.00002 0.49999 0.24993 1.00000
  Au4 Au 0.50001 0.99998 0.75007 1.00000
  Au5 Au 0.99998 0.50001 0.75007 1.00000
  Au6 Au 0.00001 0.00001 0.23785 1.00000
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