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HfNi2H8Pd

Alexandria ALEX

Alex-ID: agm007407485 · 空间群: P-1 (#2)

基础信息

化学式
HfNi2H8Pd
Alex-ID
agm007407485
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
88.21
ų
晶胞参数 a
3.1425
Å
晶胞参数 b
4.8069
Å
晶胞参数 c
6.1166
Å
α 角
103.09
°
β 角
94.63
°
γ 角
99.11
°

组成

元素组成(原子分数)
组成信息
化学式
HfNi2H8Pd
Hf
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1245
eV/atom
形成能
-0.1454
eV/atom
校正后总能量
-54.3766
eV
原始总能量
-54.3766
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0565
eV
费米能级态密度
2.1886
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_38_spg12

分解产物

NiH4 HfNiH3 H4Pd HfPd3

计算时间

2024-10-15 11:17:13.406545

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: agm007407485).

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 agm007407485
data_agm007407485
_cell_length_a     3.14249
_cell_length_b     4.80690
_cell_length_c     6.11664
_cell_angle_alpha  103.08644
_cell_angle_beta   94.63458
_cell_angle_gamma  99.10761
_cell_volume       88.20550
_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
  Hf1 Hf 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.86686 0.49735 0.29344 1.00000
  Ni2 Ni 0.13314 0.50265 0.70656 1.00000
  H1 H 0.96091 0.72435 0.54467 1.00000
  H2 H 0.39164 0.58464 0.27645 1.00000
  H3 H 0.03909 0.27565 0.45533 1.00000
  H4 H 0.56837 0.17521 0.14994 1.00000
  H5 H 0.43163 0.82479 0.85006 1.00000
  H6 H 0.94821 0.81654 0.22971 1.00000
  H7 H 0.05179 0.18346 0.77029 1.00000
  H8 H 0.60836 0.41536 0.72355 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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