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Nd3Pd5

Alexandria ALEX

Alex-ID: agm008975716 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Nd3Pd5
Alex-ID
agm008975716
元素数
2
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
354.29
ų
晶胞参数 a
5.6337
Å
晶胞参数 b
5.6337
Å
晶胞参数 c
16.7696
Å
α 角
90.00
°
β 角
90.00
°
γ 角
138.27
°

组成

元素组成（原子分数）
组成信息
化学式
Nd3Pd5
Nd
6.00 · 37.5%
Pd
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0517
eV/atom
形成能
-0.7591
eV/atom
校正后总能量
-92.7082
eV
原始总能量
-92.7082
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0290
eV
费米能级态密度
6.5399
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5_1642_spg63

分解产物

Nd3Pd5

计算时间

2024-03-17 23:02:03.226246

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: agm008975716).

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 agm008975716
data_agm008975716
_cell_length_a     5.63371
_cell_length_b     5.63371
_cell_length_c     16.76964
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.26836
_cell_volume       354.28588
_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 0.05971 0.94029 0.89692 1.00000
  Nd2 Nd 0.94029 0.05971 0.39692 1.00000
  Nd3 Nd 0.05971 0.94029 0.60308 1.00000
  Nd4 Nd 0.94029 0.05971 0.10308 1.00000
  Nd5 Nd 0.33320 0.66680 0.75000 1.00000
  Nd6 Nd 0.66680 0.33320 0.25000 1.00000
  Pd1 Pd 0.36542 0.63458 0.97505 1.00000
  Pd2 Pd 0.63458 0.36542 0.47505 1.00000
  Pd3 Pd 0.36542 0.63458 0.52495 1.00000
  Pd4 Pd 0.63458 0.36542 0.02495 1.00000
  Pd5 Pd 0.60620 0.39380 0.75000 1.00000
  Pd6 Pd 0.39380 0.60620 0.25000 1.00000
  Pd7 Pd 0.22617 0.77383 0.37888 1.00000
  Pd8 Pd 0.77383 0.22617 0.87888 1.00000
  Pd9 Pd 0.22617 0.77383 0.12112 1.00000
  Pd10 Pd 0.77383 0.22617 0.62112 1.00000
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