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ZrIn(H4Pd)2

Alexandria ALEX

Alex-ID: agm007448736 · 空间群: P-1 (#2)

基础信息

化学式
ZrIn(H4Pd)2
Alex-ID
agm007448736
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
107.97
ų
晶胞参数 a
3.9854
Å
晶胞参数 b
5.1857
Å
晶胞参数 c
5.6033
Å
α 角
101.09
°
β 角
108.14
°
γ 角
87.57
°

组成

元素组成(原子分数)
组成信息
化学式
ZrIn(H4Pd)2
Zr
1.00 · 8.3%
In
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
0.2880
eV/atom
形成能
-0.0179
eV/atom
校正后总能量
-47.8367
eV
原始总能量
-47.8367
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
2.6145
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_52_spg2

分解产物

Zr4H15 InHPd3 InPd H2

计算时间

2024-10-15 11:17:16.823024

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: agm007448736).

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 agm007448736
data_agm007448736
_cell_length_a     3.98537
_cell_length_b     5.18570
_cell_length_c     5.60330
_cell_angle_alpha  101.09172
_cell_angle_beta   108.14136
_cell_angle_gamma  87.56639
_cell_volume       107.97201
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.94622 0.36454 0.87253 1.00000
  H2 H 0.60251 0.78866 0.37901 1.00000
  H3 H 0.05378 0.63546 0.12747 1.00000
  H4 H 0.39749 0.21134 0.62099 1.00000
  H5 H 0.13208 0.62356 0.68012 1.00000
  H6 H 0.86792 0.37644 0.31988 1.00000
  H7 H 0.61726 0.64031 0.71976 1.00000
  H8 H 0.38274 0.35969 0.28024 1.00000
  Pd1 Pd 0.33158 0.88847 0.64080 1.00000
  Pd2 Pd 0.66842 0.11153 0.35920 1.00000
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