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Ni2H5Pd2

Alexandria ALEX

Alex-ID: agm006282987 · 空间群: P-1 (#2)

基础信息

化学式
Ni2H5Pd2
Alex-ID
agm006282987
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
69.58
ų
晶胞参数 a
2.8791
Å
晶胞参数 b
4.1248
Å
晶胞参数 c
5.9299
Å
α 角
84.18
°
β 角
95.43
°
γ 角
94.51
°

组成

元素组成(原子分数)
组成信息
化学式
Ni2H5Pd2
Ni
2.00 · 22.2%
H
5.00 · 55.6%
Pd
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0605
eV/atom
形成能
-0.0676
eV/atom
校正后总能量
-38.7608
eV
原始总能量
-38.7608
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
2.2268
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_150_spg38

分解产物

H4Pd NiH HPd

计算时间

2024-02-21 11:52:32

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: agm006282987).

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 agm006282987
data_agm006282987
_cell_length_a     2.87914
_cell_length_b     4.12484
_cell_length_c     5.92985
_cell_angle_alpha  84.17538
_cell_angle_beta   95.43279
_cell_angle_gamma  94.50795
_cell_volume       69.57512
_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
  Ni1 Ni 0.26717 0.73529 0.89107 1.00000
  Ni2 Ni 0.73283 0.26471 0.10893 1.00000
  H1 H 0.74353 0.04997 0.36297 1.00000
  H2 H 0.25647 0.95003 0.63703 1.00000
  H3 H 0.25932 0.48237 0.14338 1.00000
  H4 H 0.74068 0.51763 0.85662 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.22666 0.75738 0.36512 1.00000
  Pd2 Pd 0.77334 0.24262 0.63488 1.00000
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