NdNb(H4Pd)2

Alexandria ALEX

Alex-ID: agm007608981 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NdNb(H4Pd)2

Alex-ID

agm007608981

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

109.54

Å³

晶胞参数 a

4.6694

晶胞参数 b

5.1529

晶胞参数 c

5.9624

α 角

60.92

β 角

66.70

γ 角

63.91

组成

元素组成（原子分数）

组成信息

化学式

NdNb(H4Pd)2

1.00 · 8.3%

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.1700

eV/atom

形成能

-0.2230

eV/atom

校正后总能量

-53.8214

原始总能量

-53.8214

电子结构

间接带隙

0.0000

直接带隙

0.1008

费米能级态密度

3.2968

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_757_spg148

分解产物

Nd(H3Pd2)2 NbH2 NdH4Pd H4Pd

计算时间

2025-05-28 04:01:56

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: agm007608981).

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 agm007608981
data_agm007608981
_cell_length_a     4.66944
_cell_length_b     5.15295
_cell_length_c     5.96242
_cell_angle_alpha  60.91889
_cell_angle_beta   66.69589
_cell_angle_gamma  63.91150
_cell_volume       109.53929
_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 0.49750 0.50186 0.49995 1.00000
  Nb1 Nb 0.99971 0.00035 0.99959 1.00000
  H1 H 0.21380 0.13950 0.62990 1.00000
  H2 H 0.10024 0.02903 0.27845 1.00000
  H3 H 0.78604 0.86275 0.37008 1.00000
  H4 H 0.59560 0.04694 0.28531 1.00000
  H5 H 0.40666 0.95778 0.71597 1.00000
  H6 H 0.09431 0.57988 0.27629 1.00000
  H7 H 0.89615 0.41930 0.72455 1.00000
  H8 H 0.91005 0.96275 0.71952 1.00000
  Pd1 Pd 0.28269 0.32553 0.10387 1.00000
  Pd2 Pd 0.71725 0.67432 0.89652 1.00000

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