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ZrH4Pd5

Alexandria ALEX

Alex-ID: agm006543293 · 空间群: Pmmn (#59)

基础信息

化学式
ZrH4Pd5
Alex-ID
agm006543293
元素数
3
位点数
20
空间群
Pmmn (#59)
晶系
orthorhombic
体积
221.08
ų
晶胞参数 a
4.8101
Å
晶胞参数 b
5.6718
Å
晶胞参数 c
8.1037
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZrH4Pd5
Zr
2.00 · 10.0%
H
8.00 · 40.0%
Pd
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0787
eV/atom
形成能
-0.3222
eV/atom
校正后总能量
-101.3862
eV
原始总能量
-101.3862
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0082
eV
费米能级态密度
3.2298
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_1051_spg59

分解产物

H4Pd HPd ZrPd3

计算时间

2024-02-27 21:10:29.615287

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: agm006543293).

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 agm006543293
data_agm006543293
_cell_length_a     4.81013
_cell_length_b     5.67175
_cell_length_c     8.10370
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.08400
_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
  Zr1 Zr 0.28229 0.00000 0.50000 1.00000
  Zr2 Zr 0.71771 0.50000 0.00000 1.00000
  H1 H 0.54497 0.00000 0.22574 1.00000
  H2 H 0.97923 0.72127 0.50000 1.00000
  H3 H 0.97923 0.27873 0.50000 1.00000
  H4 H 0.54497 0.00000 0.77426 1.00000
  H5 H 0.45503 0.50000 0.72574 1.00000
  H6 H 0.02077 0.77873 0.00000 1.00000
  H7 H 0.02077 0.22127 0.00000 1.00000
  H8 H 0.45503 0.50000 0.27426 1.00000
  Pd1 Pd 0.74682 0.75032 0.32799 1.00000
  Pd2 Pd 0.74682 0.24968 0.32799 1.00000
  Pd3 Pd 0.26909 0.50000 0.50000 1.00000
  Pd4 Pd 0.74682 0.75032 0.67201 1.00000
  Pd5 Pd 0.74682 0.24968 0.67201 1.00000
  Pd6 Pd 0.25318 0.74968 0.82799 1.00000
  Pd7 Pd 0.25318 0.25032 0.82799 1.00000
  Pd8 Pd 0.73091 0.00000 0.00000 1.00000
  Pd9 Pd 0.25318 0.25032 0.17201 1.00000
  Pd10 Pd 0.25318 0.74968 0.17201 1.00000
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