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Nd2Cu5Ni2Ag

Alexandria ALEX

Alex-ID: agm005138657 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Nd2Cu5Ni2Ag
Alex-ID
agm005138657
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
329.11
ų
晶胞参数 a
3.8762
Å
晶胞参数 b
9.2144
Å
晶胞参数 c
9.2144
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Nd2Cu5Ni2Ag
Nd
4.00 · 20.0%
Cu
10.00 · 50.0%
Ni
4.00 · 20.0%
Ag
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.1198
eV/atom
形成能
-0.0740
eV/atom
校正后总能量
-91.0072
eV
原始总能量
-91.0072
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.7255
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

NdNiAg NdCu3Ni2 NdAg2 NdCu4Ni

计算时间

2022-07-15 02:01:36.698698

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: agm005138657).

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 agm005138657
data_agm005138657
_cell_length_a     3.87625
_cell_length_b     9.21437
_cell_length_c     9.21437
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       329.11125
_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
  Nd1 Nd 0.00000 0.68317 0.18317 1.00000
  Nd2 Nd 0.00000 0.31683 0.81683 1.00000
  Nd3 Nd 0.00000 0.18317 0.31683 1.00000
  Nd4 Nd 0.00000 0.81683 0.68317 1.00000
  Cu1 Cu 0.50000 0.21069 0.05676 1.00000
  Cu2 Cu 0.50000 0.78931 0.94324 1.00000
  Cu3 Cu 0.50000 0.05676 0.78931 1.00000
  Cu4 Cu 0.50000 0.71069 0.44324 1.00000
  Cu5 Cu 0.50000 0.94324 0.21069 1.00000
  Cu6 Cu 0.50000 0.28931 0.55676 1.00000
  Cu7 Cu 0.50000 0.55676 0.71069 1.00000
  Cu8 Cu 0.50000 0.44324 0.28931 1.00000
  Cu9 Cu 0.50000 0.50000 0.00000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.11320 0.61320 1.00000
  Ni2 Ni 0.00000 0.88680 0.38680 1.00000
  Ni3 Ni 0.00000 0.61320 0.88680 1.00000
  Ni4 Ni 0.00000 0.38680 0.11320 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
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