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ZrCu(H4Pd)2

Alexandria ALEX

Alex-ID: agm007745817 · 空间群: P-1 (#2)

基础信息

化学式
ZrCu(H4Pd)2
Alex-ID
agm007745817
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
110.49
ų
晶胞参数 a
3.3535
Å
晶胞参数 b
5.5447
Å
晶胞参数 c
6.5156
Å
α 角
69.15
°
β 角
78.89
°
γ 角
80.53
°

组成

元素组成(原子分数)
组成信息
化学式
ZrCu(H4Pd)2
Zr
1.00 · 8.3%
Cu
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2089
eV/atom
形成能
-0.0424
eV/atom
校正后总能量
-49.5208
eV
原始总能量
-49.5208
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
2.2358
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_14_spg1

分解产物

ZrH3Pd CuH4 H4Pd ZrPd3

计算时间

2025-05-27 07:27:22

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: agm007745817).

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 agm007745817
data_agm007745817
_cell_length_a     3.35353
_cell_length_b     5.54468
_cell_length_c     6.51564
_cell_angle_alpha  69.14984
_cell_angle_beta   78.89462
_cell_angle_gamma  80.53346
_cell_volume       110.49039
_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 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.92164 0.53271 0.16701 1.00000
  H2 H 0.97924 0.80091 0.85448 1.00000
  H3 H 0.07836 0.46729 0.83299 1.00000
  H4 H 0.61328 0.78771 0.55385 1.00000
  H5 H 0.38672 0.21229 0.44615 1.00000
  H6 H 0.31554 0.75987 0.19320 1.00000
  H7 H 0.68446 0.24013 0.80680 1.00000
  H8 H 0.02076 0.19909 0.14552 1.00000
  Pd1 Pd 0.65717 0.01454 0.67373 1.00000
  Pd2 Pd 0.34283 0.98546 0.32627 1.00000
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