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NdCu5Pd7

Alexandria ALEX

Alex-ID: agm003679599 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式
NdCu5Pd7
Alex-ID
agm003679599
元素数
3
位点数
13
空间群
Imm2 (#44)
晶系
orthorhombic
体积
198.90
ų
晶胞参数 a
5.0460
Å
晶胞参数 b
6.7666
Å
晶胞参数 c
6.7666
Å
α 角
81.25
°
β 角
68.11
°
γ 角
68.11
°

组成

元素组成（原子分数）
组成信息
化学式
NdCu5Pd7
Nd
1.00 · 7.7%
Cu
5.00 · 38.5%
Pd
7.00 · 53.8%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.2958
eV/atom
校正后总能量
-65.7676
eV
原始总能量
-65.7676
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
4.9458
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C7_7_spg44

分解产物

NdCu5Pd7

计算时间

2022-04-11 09:01:59.072465

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: agm003679599).

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 agm003679599
data_agm003679599
_cell_length_a     5.04598
_cell_length_b     6.76662
_cell_length_c     6.76662
_cell_angle_alpha  81.24918
_cell_angle_beta   68.10799
_cell_angle_gamma  68.10799
_cell_volume       198.89807
_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 0.99652 0.00348 0.00348 1.00000
  Cu1 Cu 0.50070 0.99639 0.50348 1.00000
  Cu2 Cu 0.99943 0.99639 0.50348 1.00000
  Cu3 Cu 0.50070 0.50348 0.99639 1.00000
  Cu4 Cu 0.99943 0.50348 0.99639 1.00000
  Cu5 Cu 0.73158 0.76842 0.76842 1.00000
  Pd1 Pd 0.64983 0.35017 0.35017 1.00000
  Pd2 Pd 0.34577 0.65423 0.65423 1.00000
  Pd3 Pd 0.99759 0.34805 0.65678 1.00000
  Pd4 Pd 0.99759 0.65678 0.34805 1.00000
  Pd5 Pd 0.27428 0.22572 0.22572 1.00000
  Pd6 Pd 0.50330 0.78842 0.20497 1.00000
  Pd7 Pd 0.50330 0.20497 0.78842 1.00000
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