Nd(CuPd2)4

Alexandria ALEX

Alex-ID: agm003672028 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Nd(CuPd2)4

Alex-ID

agm003672028

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

202.91

Å³

晶胞参数 a

5.0265

晶胞参数 b

6.8326

晶胞参数 c

6.8326

α 角

82.22

β 角

68.42

γ 角

68.42

组成

元素组成（原子分数）

组成信息

化学式

Nd(CuPd2)4

1.00 · 7.7%

4.00 · 30.8%

8.00 · 61.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.2964

eV/atom

校正后总能量

-66.8083

原始总能量

-66.8083

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.2690

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_2_spg139

分解产物

Nd(CuPd2)4

计算时间

2022-04-20 21:16:46.620410

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: agm003672028).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003672028
data_agm003672028
_cell_length_a     5.02648
_cell_length_b     6.83256
_cell_length_c     6.83256
_cell_angle_alpha  82.22399
_cell_angle_beta   68.41799
_cell_angle_gamma  68.41799
_cell_volume       202.90627
_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 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 1.00000 0.34852 0.65148 1.00000
  Pd2 Pd 0.00000 0.65148 0.34852 1.00000
  Pd3 Pd 0.34852 0.65148 0.65148 1.00000
  Pd4 Pd 0.65148 0.34852 0.34852 1.00000
  Pd5 Pd 0.50000 0.78101 0.21899 1.00000
  Pd6 Pd 0.50000 0.21899 0.78101 1.00000
  Pd7 Pd 0.28101 0.21899 0.21899 1.00000
  Pd8 Pd 0.71899 0.78101 0.78101 1.00000

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