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HfH3Pd

Alexandria ALEX

Alex-ID: agm002215871 · 空间群: Cmcm (#63)

基础信息

化学式
HfH3Pd
Alex-ID
agm002215871
元素数
3
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
88.45
ų
晶胞参数 a
3.5020
Å
晶胞参数 b
4.6067
Å
晶胞参数 c
5.7501
Å
α 角
90.00
°
β 角
107.54
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
HfH3Pd
H
6.00 · 60.0%
Hf
2.00 · 20.0%
Pd
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0537
eV/atom
形成能
-0.4442
eV/atom
校正后总能量
-54.1734
eV
原始总能量
-54.1734
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
2.2281
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_15_spg11

分解产物

Hf4H15 HfPd3 H2

计算时间

2018-07-11 11:47:49

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: agm002215871).

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 agm002215871
data_agm002215871
_cell_length_a     3.50197
_cell_length_b     4.60673
_cell_length_c     5.75013
_cell_angle_alpha  90.00000
_cell_angle_beta   107.54336
_cell_angle_gamma  90.00000
_cell_volume       88.45017
_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
  H1 H 0.69898 0.97317 0.39896 1.00000
  H2 H 0.30102 0.02683 0.60104 1.00000
  H3 H 0.30102 0.47317 0.60104 1.00000
  H4 H 0.69898 0.52683 0.39896 1.00000
  H5 H 0.05801 0.25000 0.11823 1.00000
  H6 H 0.94199 0.75000 0.88177 1.00000
  Hf1 Hf 0.85008 0.25000 0.69780 1.00000
  Hf2 Hf 0.14992 0.75000 0.30220 1.00000
  Pd1 Pd 0.56706 0.25000 0.13696 1.00000
  Pd2 Pd 0.43294 0.75000 0.86304 1.00000
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