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ZrH6Pd

Alexandria ALEX

Alex-ID: agm076131476 · 空间群: C2 (#5)

基础信息

化学式
ZrH6Pd
Alex-ID
agm076131476
元素数
3
位点数
8
空间群
C2 (#5)
晶系
monoclinic
体积
70.52
ų
晶胞参数 a
4.4555
Å
晶胞参数 b
5.0717
Å
晶胞参数 c
4.7183
Å
α 角
54.00
°
β 角
59.32
°
γ 角
58.94
°

组成

元素组成(原子分数)
组成信息
化学式
ZrH6Pd
Zr
1.00 · 12.5%
H
6.00 · 75.0%
Pd
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.2594
eV/atom
形成能
-0.0529
eV/atom
校正后总能量
-33.6030
eV
原始总能量
-33.6030
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1108
eV
费米能级态密度
0.8219
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_2220_spg44

分解产物

ZrH3Pd H4Pd Zr4H15

计算时间

2025-06-26 23:51:28

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: agm076131476).

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 agm076131476
data_agm076131476
_cell_length_a     4.45548
_cell_length_b     5.07170
_cell_length_c     4.71834
_cell_angle_alpha  54.00179
_cell_angle_beta   59.31918
_cell_angle_gamma  58.93502
_cell_volume       70.51608
_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 0.01134 0.98863 0.88645 1.00000
  H1 H 0.21749 0.33752 0.74931 1.00000
  H2 H 0.86468 0.55860 0.31732 1.00000
  H3 H 0.44242 0.13424 0.73970 1.00000
  H4 H 0.08036 0.95424 0.35402 1.00000
  H5 H 0.47922 0.48630 0.95530 1.00000
  H6 H 0.87429 0.57058 0.09275 1.00000
  Pd1 Pd 0.78020 0.71989 0.65515 1.00000
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