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NiH3Pd

Alexandria ALEX

Alex-ID: agm003717023 · 空间群: R-3 (#148)

基础信息

化学式
NiH3Pd
Alex-ID
agm003717023
元素数
3
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
72.61
ų
晶胞参数 a
4.3845
Å
晶胞参数 b
4.3866
Å
晶胞参数 c
5.0419
Å
α 角
64.32
°
β 角
64.27
°
γ 角
59.86
°

组成

元素组成(原子分数)
组成信息
化学式
NiH3Pd
Ni
2.00 · 20.0%
H
6.00 · 60.0%
Pd
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0382
eV/atom
形成能
-0.0820
eV/atom
校正后总能量
-42.2120
eV
原始总能量
-42.2120
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0043
eV
费米能级态密度
1.6477
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_20_spg148

分解产物

H4Pd NiH HPd

计算时间

2022-04-30 05:16:48.086293

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: agm003717023).

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 agm003717023
data_agm003717023
_cell_length_a     4.38454
_cell_length_b     4.38658
_cell_length_c     5.04193
_cell_angle_alpha  64.32073
_cell_angle_beta   64.26950
_cell_angle_gamma  59.86429
_cell_volume       72.60532
_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 0.32919 0.32903 0.01301 1.00000
  Ni2 Ni 0.67081 0.67097 0.98699 1.00000
  H1 H 0.66461 0.49139 0.75641 1.00000
  H2 H 0.08701 0.66504 0.75627 1.00000
  H3 H 0.49227 0.08774 0.75416 1.00000
  H4 H 0.33539 0.50861 0.24359 1.00000
  H5 H 0.91299 0.33496 0.24373 1.00000
  H6 H 0.50773 0.91226 0.24584 1.00000
  Pd1 Pd 0.88891 0.88936 0.33351 1.00000
  Pd2 Pd 0.11109 0.11064 0.66649 1.00000
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