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Hf(H4Pd)2

Alexandria ALEX

Alex-ID: agm006480096 · 空间群: P1 (#1)

基础信息

化学式
Hf(H4Pd)2
Alex-ID
agm006480096
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
92.09
ų
晶胞参数 a
3.1844
Å
晶胞参数 b
5.6199
Å
晶胞参数 c
5.3275
Å
α 角
104.82
°
β 角
92.15
°
γ 角
88.51
°

组成

元素组成(原子分数)
组成信息
化学式
Hf(H4Pd)2
Hf
1.00 · 9.1%
H
8.00 · 72.7%
Pd
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0900
eV/atom
形成能
-0.1825
eV/atom
校正后总能量
-48.2641
eV
原始总能量
-48.2641
eV

电子结构

间接带隙
0.2750
eV
直接带隙
0.4724
eV
费米能级态密度
0.2828
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_139_spg164

分解产物

Hf4H15 HfPd3 H2

计算时间

2025-05-28 22:53:52

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: agm006480096).

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 agm006480096
data_agm006480096
_cell_length_a     3.18439
_cell_length_b     5.61993
_cell_length_c     5.32752
_cell_angle_alpha  104.81881
_cell_angle_beta   92.14868
_cell_angle_gamma  88.51081
_cell_volume       92.09248
_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 0.45116 0.83468 0.78806 1.00000
  H1 H 0.34157 0.11183 0.58184 1.00000
  H2 H 0.95910 0.06184 0.00204 1.00000
  H3 H 0.41817 0.56678 0.42384 1.00000
  H4 H 0.48246 0.84649 0.17314 1.00000
  H5 H 0.48976 0.41292 0.97286 1.00000
  H6 H 0.48186 0.48176 0.51758 1.00000
  H7 H 0.96338 0.61683 0.81169 1.00000
  H8 H 0.93773 0.79278 0.55825 1.00000
  Pd1 Pd 0.98731 0.31683 0.85635 1.00000
  Pd2 Pd 0.98749 0.95725 0.31435 1.00000
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